Aminopterin

HCID 169371CAS 54-62-6

기본 정보

표준 SMILES
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey
TVZGACDUOSZQKY-LBPRGKRZSA-N
분자식
C19H20N8O5
평균 분자량
440.4 g/mol
단동위원소 질량
440.15566574

개요

Aminopterin can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.

이름 및 식별자

우선 이름
Aminopterin
IUPAC
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

이름 및 동의어

aminopterin54-62-64-Aminofolic acid4-Amino-PGAAminopterineAPGAAminopteridine4-Aminopteroylglutamic acidAminopterinumAminotrexateA-NinopterinPteramina
이름 더 보기
4'-Amino-folsaeureNSC 739Folic acid, 4-amino-ENT-260794-Amino-4-deoxypteroylglutamateNSC-739MinopterinKyselina 4-aminolistova

데이터베이스 식별자

CAS
54-62-6
PubChem CID
169371
DTXSID
DTXSID3022588
ChEMBL
CHEMBL376180
ChEBI
CHEBI:22526
UNII
JYB41CTM2Q
EC Number
200-209-9
Nikkaji
J2.313B

물성

구조 계산 물성

XLogP
-2
극성 표면적
219 Ų
수소 결합 공여자 수
6
수소 결합 수용자 수
12
회전 가능 결합 수
9
무거운 원자 수
32

실험 및 물리화학적 성질

Chemical ClassesTeratogens
DrugsPharmaceuticals -> Listed in ZINC15
PesticidesPesticides -> Rodenticides
LogPlog Kow = -1.8 /Estimated/
Color/FormOrange-yellow powder
Solubility · 3건

3.0X103 mg/L

Soluble in aqueous sodium hydroxide solutions

In water, 3.0X103 mg/L at 25 °C /Estimated/

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Hazard Traits - Developmental Toxicity; Reproductive Toxicity

L-Glutamic acid, N-4-(2,4-diamino-6-pteridinyl)methylaminobenzoyl-: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsAn antimetabolite; antagonizes the utilization of folic acid by the body. Highly toxic by ingestion. (EPA, 1998)
Hazards Summary · 1건

A folate antagonist; When used as a medication during pregnancy, increases the risk of abortions and malformations; Bone marrow toxicity: hypoplasia of all elements including leukopenia and thrombocytopenia; [HSDB] Increases risk of malformations if taken during pregnancy; [REPROTOX] May cause irritation; Targets the blood; [MSDSonline]

Reactive GroupAcids, Carboxylic

안전 및 보호

Fire FightingExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
First Aid · 1건

Signs and Symptoms of Aminopterin Exposure: Signs and symptoms of acute exposure to aminopterin may include nausea, vomiting, anorexia, stomatitis (inflammation of the oral mucosa), pharyngitis (inflammation of the pharynx), erythematous rashes (red rashes on the skin), hyperpigmentation (abnormally increased pigmentation), chills, fever, gastrointestinal hemorrhage, and renal failure (especially in high doses). May induce abortion in pregnant women.

Nonfire Spill Response(Non-Specific -- Pesticide, Solid, n.o.s.) Do not touch spilled material; stop leak if you can do so without risk. Use water spray to reduce vapors.
Disposal Methods · 2건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1건

For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 650(SRC), determined from a structure estimation method(2), indicates that aminopterin is expected to have low mobility in soil(SRC). A measured pKa of one of the carboxylic acid moieties of aminopterin is 5.5(3), indicates that this compound will primarily exist in anion form in the environment and anions do not volatilize from moist soil surfaces. Aminopterin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.3X10-19 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2005).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 650(SRC), determined from a structure estimation method(2), indicates that aminopterin is expected to adsorb to suspended solids and sediment(SRC). A measured pKa of one of the carboxylic acid moieties of aminopterin is 5.5(3), indicate that this compound will primarily exist in anion form in the environment and anions do not volatilize from water surfaces and generally do not adsorb more strongly to suspended solids and sediment than their neutral counterparts(4). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of -1.82(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2005).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), aminopterin, which has an estimated vapor pressure of 2,3X10-19 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase aminopterin may be removed from the air by wet and dry deposition(SRC). Aminopterin absorbs UV light >290 nm(3); therefore, aminopterin may be susceptible to photolysis by sunlight(SRC).

Adverse EffectsAplastic anemia - The presence of increased methemoglobin in the blood; the compound is classified as primary toxic effect.
Toxicity Summary · 1건

Aminopterin is an amino derivative of folic acid which binds competitively to the dihydrofolate reductase enzyme to block tetrahydrofolate synthesis. Tetrahydrofolate is essential in the production of purines and pyrimadines, thus it's deficiency results in a reduction of DNA, RNA and protein synthesis.

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for aminopterin can be estimated to be 650(SRC). According to a classification scheme(2), this estimated Koc value suggests that aminopterin is expected to have low mobility in soil. A pKa of one of the carboxylic acid moieties of aminopterin was reported as 5.5(3), indicating that this compound will primarily exist in the dissociated form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).

Human Toxicity Excerpts · 5건

/SIGNS AND SYMPTOMS/ Effect of drug on fetus: ...Aminopterin syndrome: cranial dystosis, hydrocephalus, hypertelorism, anomalies of external ear, micrognathia, posterior cleft palate. /from table/

/SIGNS AND SYMPTOMS/ Overdosage with... aminopterin causes leukopenia, granulocytopenia, thrombocytopenia, hypoplasia of all elements of bone marrow, nausea and vomiting, and anorexia. ...Lymphopenia, fetal death or abnormalities, stomatitis /are also listed/.

/SIGNS AND SYMPTOMS/ Known effects of aminopterin in man that are well documented and conclusive (embryonic development in the first trimester of pregnancy): multiple anomalies, craniofacial anomalies, abortion, intrauterine growth retardation. /From table/

/SIGNS AND SYMPTOMS/ First trimester use of the folate antagonists, aminopterin and methotrexate, is known to cause spontaneous abortions and congenital abnormalities... however, normal pregnancy outcome has been reported after use in the second and third trimesters.

For more Human Toxicity Excerpts (Complete) data for AMINOPTERIN (7 total), please visit the HSDB record page.

Artificial Pollution Sources · 1건

Aminopterin's former production and use as a research drug for the treatment of leukemias(1) may have resulted in its release to the environment through various waste streams; its former(2) use as a rodenticide(3) resulted in its direct release to the environment(SRC).

규제 정보

CERCLA Reportable Quantities · 1건

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Aminopterin is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 or 10,000 lbs. Extremely hazardous substances that are solids are subject to either of two threshold planning quantities ... The lower quantity applies only if the solid exists in powdered form and has a particle size less than 100 microns; or is handled in solution or in molten form; or meets the criteria for a National Fire Protection Association (NFPA) rating of 2, 3 or 4 for reactivity. If the solid does not meet any of these criteria, it is subject to the upper ... threshold planning quantity ... .

화학 및 산업

약리 정보

Mechanism of Action · 3건

Aminopterin is an amino derivative of folic acid which binds competitively to the dihydrofolate reductase enzyme to block tetrahydrofolate synthesis. Tetrahydrofolate is essential in the production of purines and pyrimadines, thus it's deficiency results in a reduction of DNA, RNA and protein synthesis.

Antagonizes the utilization of folic acid by the body, an antimetabolite.

Aminopterin /was a/ commonly used drug that inhibited digestive-absorptive mechanisms /by/ inhibiting folate transport and cell proliferation. /From table/

MeSH Pharmacological Classification · 1건

Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033)

용도 및 제조

Uses · 6건

Used as a rodenticide and medicine; [Hawley] Formerly used in the treatment of childhood leukemia; [HSDB]

Farming (Pesticides) [Category: Industry]

Is a folic acid antagonist

Rodenticide

MEDICATION

Aminopterin Syndrome Sine Aminopterin (ASSA, OMIM 600325) is an embryopathy caused by maternal treatment with the olic acid antagonist aminopterin has been recognized since 1952 when aminopterin was used as an abortifacient. Aminopterin is an antimetabolite drug used in treatment of cancer and autoimmune diseases.

Methods of Manufacturing · 1건

Prepared from 2,4,5,6-tetraminopyrimidine sulfate, 2,3-dibromopropionaldehyde and p-aminobenzoylglutamic acid: Seegar et al, J Am Chem Soc 69, 2567 (1947); from 6-bromomethyl)-2,4-diaminopteridine hydrogen bromide: Piper, Montgomery, J Heterocycl Chem 11, 279 (1974).

Use ClassificationPharmaceuticals
General Manufacturing Information · 2건

L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-: ACTIVE

... US Patent 2,575,368 to American Cyanamid

관련 반응

8건

연결된 노트

불러오는 중…