Imatinib amine

HCID 9965429

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 152460-10-1
표준 SMILES: Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
분자식: C16H15N5
평균 분자량: 277.32 g/mol
단동위원소 질량: 277.13274548

이름 및 식별자

우선 이름: Imatinib amine
IUPAC: 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
영어명: N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
분자식: C16H15N5
분자량: 277.32

이름 및 동의어

152460-10-1Imatinib amineJR9RZF7KDSImatinib amine [USP]1,3-Benzenediamine, 4-methyl-N3-(4-(3-pyridinyl)-2-pyrimidinyl)-1,3-Benzenediamine, 4-methyl-N3-[4-(3-pyridinyl)-2-pyrimidinyl]-IMATINIB AMINE [USP IMPURITY]Imatinib amine (USP)4-Methyl-N3-(4-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine4-Methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamineIMATINIB AMINE (USP IMPURITY)RefChem:790600

이름 더 보기

Imatinib intermediate4-methyl-3-[4-(3-pyridyl)pyrimidin-2-ylamino]anilineYMAPKC-IN-6Imatinib-1TLC9995-0188Imatinib Imp.C

442-110-5604-859-8N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine6-methyl-N1-(4-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine2-(5-Amino-2-methylanilino)-4-(3-pyridyl)pyrimidineImatinib EP Impurity FMFCD090281254-Methyl-N3-[4-(3-Pyridinyl)-2-Pyrimidinyl]-1,3-Benzenediamine

데이터베이스 식별자

CAS: 152460-10-1
PubChem CID: 9965429
DTXSID: DTXSID30433443
ChEMBL: CHEMBL278103
UNII: JR9RZF7KDS
EC Number: 604-859-8
Nikkaji: J764.280F

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 76.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 324

물리화학적 성질

녹는점: 133 · 133-1350C
끓는 점: 537.3 · 537.3±60.0 °C(Predicted)
밀도: 1.266 · 1.266±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.77 · 4.77±0.10(Predicted)
색상: 노란색에서 진한 노란색까지
InChI: InChI=1S/C16H15N5/c1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21)
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1
LogP: 1.68 · 1.68

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning