Sunitinib acid

HCID 10979489

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 356068-93-4
표준 SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O
InChIKey: RBHBOUYXUXWCNJ-WDZFZDKYSA-N
분자식: C16H13FN2O3
평균 분자량: 300.28 g/mol

이름 및 식별자

우선 이름: Sunitinib acid
IUPAC: 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
영어명: 5-((Z)-(5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
분자식: C16H13FN2O3
분자량: 300.28

이름 및 동의어

356068-93-4Sunitinib acid3TA57TDQ6K1H-Pyrrole-3-carboxylic acid, 5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-5-((Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid5-(5-Fluoro-2-oxo-1,2-dihydroindol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(3Z)-3-((3,5-Dimethyl-4-carboxy-1H-pyrrol-2-yl)methylidene)-5-fluoro-1,3-dihydro-2H-indol-2-oneRefChem:203174(3Z)-3-[(3,5-dimethyl-4-carboxy-1H-pyrrol-2-yl)methylidene]-5-fluoro-1,3-dihydro-2H-indol-2-one5-((Z)-(5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid452105-33-8(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

이름 더 보기

Sunitinib Intermediate 7Malate Sunitinib Impurities A(Z)-Sunitinib carboxylic acid5-((Z)-(5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl...Cefatrizine Propylene Glycol Impurity 1(Cefatrizine Propylene Glycol EP Impurity A)(Z)-5-[(5-Fluoro-2-oxoindolin-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic Acid(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrol-3-carboxylic acid

MFCD11521323C16H13FN2O35-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic AcidCHEMBL1778707Des-N-(2-Diethylaminoethyl)amide Sunitinib Acid5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acidSunitinib Impurity 34

데이터베이스 식별자

CAS: 356068-93-4
PubChem CID: 10979489
ChEMBL: CHEMBL1778707
UNII: 3TA57TDQ6K

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 82.2 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 522

물리화학적 성질

녹는점: 320 °C · 320 °C (decomp)
끓는 점: 588.4 · 588.4±50.0 °C(Predicted)
밀도: 1.454 · 1.454±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 알칼리성 용액(약간, 가열), DMSO(약간, 가열)
물리적 상태: 고체
산도 계수 (pKa): 5.79 · 5.79±0.50(Predicted)
색상: 다크 오렌지
InChI: InChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
InChIKey: RBHBOUYXUXWCNJ-WDZFZDKYSA-N
SMILES: N1C(/C=C2/C3=C(NC/2=O)C=CC(F)=C3)=C(C)C(C(O)=O)=C1C

화학적 성질

Brown crystals

화학 및 산업

응용 분야

용도Des-N-(2-Diethylaminoethyl)amide Sunitinib Acid is an impurity of Sunitinib (S819995), a multi-kinase inhibitor targeting several receptor tyrosine kinases (RTK). Antineoplastic.