Dasatinib Carboxylic Acid Ethyl Ester

HCID 57940725CAS 910297-62-0

기본 정보

표준 SMILES: CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIKey: LTKNTZZGCSNLFZ-UHFFFAOYSA-N
분자식: C24H28ClN7O3S
평균 분자량: 530 g/mol
단동위원소 질량: 529.16628644

이름 및 식별자

우선 이름: Dasatinib Carboxylic Acid Ethyl Ester
IUPAC: ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
영어명: 4-[6-[[5-[[(2-Chloro-6-Methylphenyl)aMino]carbonyl]-2-thiazolyl]aMino]-2-Methyl-4-pyriMidinyl]-1-piperazineacetic Acid Ethyl Ester
분자식: C24H28ClN7O3S
분자량: 530.04

이름 및 동의어

Dasatinib Carboxylic Acid Ethyl Ester910297-62-0ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate4-[6-[[5-[[(2-Chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazineacetic Acid Ethyl EsterEthyl 2-(4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetateLTKNTZZGCSNLFZ-UHFFFAOYSA-NSCHEMBL1147166DTXSID60728430KLB29762Ethyl {4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}acetateethyl 2-(4-(6-(5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetateethyl 2-(4-(6-(5-(2-chloro-6-methylphenylcarbamoyl)thiazol-2-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetate

이름 더 보기

1-Piperazineacetic acid, 4-[6-[[5-[[(2-chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-, ethyl ester

데이터베이스 식별자

CAS: 910297-62-0
PubChem CID: 57940725
DTXSID: DTXSID60728430

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 141 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 10
회전 가능 결합 수: 9
무거운 원자 수: 36
형식 전하: 0
복잡도: 744

물리화학적 성질

녹는점: 273 · 273-275°C
밀도: 1.375 · 1.375±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
산도 계수 (pKa): 10.94 · 10.94±0.70(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지

화학적 성질

White to Off-White Solid

화학 및 산업

응용 분야

용도Protected Dasatinib Carboxylic Acid (D193605). Dasatinib Carboxylic Acid Ethyl Ester is an oxidative metabolite of Dasatinib (M6 metabolite); used in the treatment of cancers and immune diseases.