기본 정보
- 표준 SMILES
CN(C)C(=O)N(C)C- InChIKey
AVQQQNCBBIEMEU-UHFFFAOYSA-N- 분자식
- C5H12N2O
- 평균 분자량
- 116.16 g/mol
- 단동위원소 질량
- 116.094963
개요
1,1,3,3-tetramethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
이름 및 식별자
- 우선 이름
- Tetramethylurea
- IUPAC
- 1,1,3,3-tetramethylurea
- 영어명
- 1,1,3,3-Tetramethylurea
- 분자식
- C5H12N2O
- 분자량
- 116.16
이름 및 동의어
1,1,3,3-TetramethylureaTETRAMETHYLUREA632-22-4TemurUrea, tetramethyl-N,N,N',N'-TetramethylureaTetramethylureeUrea, 1,1,3,3-tetramethyl-NSC-914882O1EJ64031DTXSID1060893CHEBI:84278
이름 더 보기
tetramethyl-ureOlaparib Impurity 381,1,3,3-tetramethyl-ure((CH3)2N)2CO
RefChem:188798DTXCID1043750211-173-9TMUurea, N,N,N',N'-tetramethyl-Tetramethyl UreaNSC 91488BRN 0773898
데이터베이스 식별자
- CAS
632-22-4- PubChem CID
- 12437
- DTXSID
DTXSID1060893- ChEMBL
CHEMBL11949- ChEBI
CHEBI:84278- UNII
- 2O1EJ64031
- EC Number
- 211-173-9
- Nikkaji
- J6.897G
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 23.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 78.4
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Urea Compounds
SpringerMaterials PropertiesSchoenflies notation
LogP
log Kow = 0.19
0.19
OdorFAINT, PLEASANT
Density0.9687 @ 20 °C/4 °C
Color/FormLIQUID
Solubility
MISCIBLE WITH WATER, PETROLEUM ETHER, ALL COMMON SOLVENTS
SLIGHTLY SOL IN ALCOHOL
water solubility = 1X10+6 mg/l
Flash PointABOUT 75 °C
Boiling Point176.5 °C
Melting Point-1.2 °C
Vapor Pressurevaopr pressure = 13.9 mm Hg @ 71 °C
Refractive IndexINDEX OF REFRACTION: 1.4493 @ 25 °C/D
물리화학적 성질
- 녹는점
- 1 °C · −1 °C(lit.)
- 끓는 점
- 177 °C · 177 °C(lit.)
- 밀도
- 0.968 g/mL · 0.968 g/mL at 20 °C(lit.)
- 굴절률
- 20 · n20/D 1.451(lit.)
- 인화점
- 150 °F · 150 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 물, 석유 에테르 및 일반 용매와 섞일 수 있습니다.
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 2 · 2.0(at 25℃)
- 색상
- 무색~담황색 투명
- 수소이온지수(pH)
- 5 · 5-8 (25℃, 1M in H2O)
- 냄새
- 희미한 기분 좋은 냄새
- 수용성
- 2 O: · H2O: 20°C에서 1M, 혼화성
- Merck
- 14 · 14,9230
- BRN
- 773898 · 773898
- Dielectric constant
- 24.46 · 24.460000000000001
- InChI
- 1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
- InChIKey
- AVQQQNCBBIEMEU-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N(C)C
- NIST
- Urea, tetramethyl-(632-22-4)
- EPA
- Tetramethylurea (632-22-4)
화학적 성질
Tetramethylurea is a clear colorless to pale yellow liquid with mild aromatic odor that is miscible with water and many organic solvents. Unusual for an urea is the liquid state of tetramethylurea in a range of > 170 °C.
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 116 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
유해성 정보
Regulatory Information
Chemical: Urea, tetramethyl-
Tetramethylurea: Does not have an individual approval but may be used under an appropriate group standard
Fire PotentialFIRE HAZARD: MODERATE, VIA HEAT, FLAME & OXIDIZERS.
Hazards Summary
Teratogenic effects observed in mice dosed by SC injection; IV doses of 150 mg/kg daily for five days produced weight loss in dogs, monkeys, and mice; [HSDB] A strong skin irritant, but not a sensitizer in guinea pigs; Temporary kidney injury and possible liver injury observed in two week feeding study of male rats at 450 mg/kg; [EPA] Causes general anesthesia and somnolence in IP lethal-dose study of mice; [RTECS] Teratogenic effects and fetal loss observed in studies of rodents; No human data on reproductive or lactation effects; [REPROTOX] An irritant; [Alfa Aesar MSDS]
Special ReportsREVIEW OF PREPN, MFR, PROPERTIES AND USE AS SOLVENT AND AS REAGENT: LUTTRINGHAUS, DIRKSEN, AGNEW CHEM INT ED 3, 260 (1964).[The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 1190]
Hazard Classes and Categories
Acute Tox. 4 (97.4%)
Flammable liquids - Category 4
안전 및 보호
Fire Fighting ProceduresFOAM, MIST, SPRAY, DRY CHEMICALS.
독성 정보
Interactions
MIXING TETRAMETHYLUREA WITH MINERAL OIL INCREASED MATERNAL TMU TOXICITY WHEN APPLIED TO SKIN OF RATS.
TETRAMETHYL UREA WAS CAPABLE OF ENHANCING THE TOXICITY OF MORPHINE AND CHLORPROMAZINE IN DOGS, MONKEYS, AND MICE.
TETRAMETHYLUREA LOWERED YIELDS AND/OR INCIDENCES OF TUMORS PROMOTED BY RETINYL ACETATE OR CROTON OIL AFTER INITIATION BY 7,12-DIMETHYLBENZ(A)ANTHRACENE. TOPICAL APPLICATION OF INDUCERS MIGHT HAVE THERAPEUTIC POTENTIAL IN EPIDERMAL CARCINOMA.
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity Excerpts
ONE SC INJECTION OF 5.6 OR 8.6 MMOL TETRAMETHYLUREA/KG OR REPEATED DAILY ADMIN OF 0.9 AND 1.7 MMOL/KG TO PREGNANT MICE HAD A TERATOGENIC EFFECT ON EMBRYOS. GREATEST EFFECT WAS BY SINGLE DOSES ON 8TH OR 11TH DAY OF GESTATION. WHEN GIVEN ON 8TH DAY IT PRODUCED MOSTLY CRANIAL EFFECTS & ON 22ND DAY PAW MALFORMATIONS.
TETRAMETHYLUREA WAS APPLIED TO SKIN OF RATS & RABBITS DURING ORGANOGENESIS. SLIGHT TERATOGENIC EFFECTS WERE DEMONSTRATED.
TETRAMETHYLUREA 150 MG/KG IV ACUTELY OR DAILY FOR 5 DAYS WAS NOT LETHAL & CAUSED ONLY WEIGHT LOSS IN DOGS, MONKEYS, & MICE. DOSES HIGHER THAN 100 MG/KG CAUSED HYPOTENSION IN DOGS.
Toxicity DataLCLo (rat) = 312 ppm/4h
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YU2625000
- ridadr
- NA 1993 / PGIII
- 독성
- LD50 i.v. in rats: 1.1 g/kg (Lüttringhaus, Dirksen)
- HS 번호
- 29241900
- risk_code
- 22-61
- hazard_code
- Xn,T
- safety_code
- 53-45
- 위험 등급
- CBL
- 기존화학 물질
- 2015-3-6530
- F 고인화성물질
- 3-10
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Repr. 1BSkin Irrit. 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 유해 물질 데이터
- 632-22-4(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as solvent and reagent; [Merck Index]
SOLVENT & REAGENT
U.S. Exports
(1972) No Data
(1975) No Data
U.S. Imports
(1972) No Data
(1975) No Data
U.S. Production
(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1975) PROBABLY LESS THAN 4.54X10+5 GRAMS
Methods of ManufacturingPREPN: LAWSON, CROOM, J ORG CHEM, 28, 232 (1963).
General Manufacturing InformationUrea, N,N,N',N'-tetramethyl-: ACTIVE
응용 분야
용도Tetramethylurea is used as a solvent in dyestuff industries, in condensation reaction and intermediates in surfactant. It is utilized for base catalyzed isomerization and alkylation hydrocyanation due to its low permittivity. It reacts with oxalyl chloride to prepare tetramethyl chloroformamidinium chloride, which is used for the conversion of carboxylic acids and dialkyl phosphates to anhydrides and pyrophosphates respectively.
제조 방법
The reaction of dimethylamine with phosgene in the presence of e. g. 50 % sodium hydroxide solution and subsequent extraction with 1,2-dichloroethane yields tetramethylurea in 95% yield.
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상류 원료
하류 제품
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추가 설명
정의ChEBI: 1,1,3,3-tetramethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
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