CAS 302964-08-5 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (HCID 11269410)

기본 정보

CAS: 302964-08-5
표준 SMILES: Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: LMXUWARKUIELGT-UHFFFAOYSA-N
분자식: C16H13Cl2N5OS
평균 분자량: 394.3 g/mol
단동위원소 질량: 393.0217864

이름 및 식별자

우선 이름: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
IUPAC: N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
영어명: N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide
분자식: C16H13Cl2N5OS
분자량: 394.28

이름 및 동의어

N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamideEC 695-686-72-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide2-((6-Chloro-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamideN-(2-Chloro-6-methylphenyl)-2-((6-chloro-2-methyl-4-pyrimidinyl)amino)-5-thiazolecarboxamideRefChem:449737695-686-7302964-08-52-((6-Chloro-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamideDasatinib intermediate-1MFCD110450752-(6-chloro-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

이름 더 보기

Dasatinib Int N-1CAY106972-((6-ChL)amino)-N-(2-chLdasatinib DichloroDasatinib EP Impurity-DDasatinib Intermediate 1Dasatinib Dichloro Impurity2-(6-Chloro-2-MethylpyriMidin-4-ylaMino)-N-(2-chloro-6-Methyl

물성

구조 계산 물성

XLogP: 5
극성 표면적: 108 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 25
형식 전하: 0
복잡도: 474

물리화학적 성질

녹는점: 333 · 333-335°C
끓는 점: 566.95 ° · 566.95° C (Predicted)
밀도: 1.516 · 1.516±0.06 g/cm3(Predicted)
굴절률: 20 D · n20D 1.72 (Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 10.92 · 10.92±0.70(Predicted)
색상: 옅은 노랑
수용성: Slightly soluble in water
InChI: InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKey: LMXUWARKUIELGT-UHFFFAOYSA-N
SMILES: S1C(C(NC2=C(C)C=CC=C2Cl)=O)=CN=C1NC1C=C(Cl)N=C(C)N=1

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (EC: 695-686-7)

Hazard Classes and CategoriesRepr. 1B (50%)

안전 데이터

HS 번호: 2933399990

화학 및 산업

응용 분야 · 1건

개요N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide is a pharmaceutical intermediate compound used as a synthetic intermediate for dasatinib. Dasatinib is a targeted anticancer drug used to treat chronic myeloid leukaemia (CML) and Philadelphia chromosome-positive acute lymphoblastic leukaemia (ALL). It is also a receptor and non-receptor Tyk (tyrosine kinase) inhibitor, which plays an important role in certain cancers and fibrotic diseases.