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디클로로메토트렉세이트

Dichloromethotrexate

HCID 10713
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
528-74-5
표준 SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl
InChIKey
MCEHFIXEKNKSRW-LBPRGKRZSA-N
분자식
C20H20Cl2N8O5
평균 분자량
523.3 g/mol
단동위원소 질량
522.0933712

개요

Dichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992)

이름 및 식별자

우선 이름
Dichloromethotrexate
IUPAC
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
현지명
디클로로메토트렉세이트
영어명
Dichloromethotrexate
분자식
C20H20Cl2N8O5
분자량
523.33

이름 및 동의어

DICHLOROMETHOTREXATE528-74-5Dichloroamethopterin3',5'-DichloromethotrexateMethotrexate, dichloro-3,5-DichloromethotrexateNSC 296303',5'-DichloroamethopterinNSC-29630Amethopterin, 3',5'-dichloro-NCI-C04875DTXSID3024996
이름 더 보기
디클로로메토트렉세이트Aids006949NCI-C-04875Aids-0069493988-B-129-43',5'-Dichloroaminopterin
29NS58S4653',5'-Dichloro-4-amino-4-deoxy-N(sup 10)-methylpteroglutamic acidNSC29630Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-L-Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-Glutamic acid, N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-Glutamic acid, N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-

데이터베이스 식별자

CAS
528-74-5
PubChem CID
10713

물성

구조 계산 물성

XLogP
-0.1
극성 표면적
211 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
12
회전 가능 결합 수
9
무거운 원자 수
35
형식 전하
0
복잡도
770

실험 및 물리화학적 성질

LogP0.33
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Physical DescriptionDichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992)

물리화학적 성질

밀도
1.9183 · 1.9183 (rough estimate)
굴절률
1.735 · 1.7350 (estimate)
산도 계수 (pKa)
3.44 · 3.44±0.10(Predicted)
EPA
3 · 3',5'-Dichloromethotrexate (528-74-5)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

유해성 정보

Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Air and Water ReactionsInsoluble in water.

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

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)

응용 분야

일반 설명Light yellow or yellow powder.

공급사5 곳

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陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]

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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
DTXSID
DTXSID3024996
ChEMBL
CHEMBL3137680
UNII
29NS58S465
Nikkaji
J9.434J

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

안전 데이터

독성
LD50 intraperitoneal in mouse: 655mg/kg