4-chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine

HCID 5324414

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 57564-94-0
표준 SMILES: CSc1nc(Cl)c2cc[nH]c2n1
InChIKey: WEGGBXZHIWVHOI-UHFFFAOYSA-N
분자식: C7H6ClN3S
평균 분자량: 199.66 g/mol
단동위원소 질량: 198.99709587

이름 및 식별자

우선 이름: 4-chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
영어명: 5-chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
분자식: C7H6ClN3S
분자량: 199.66

이름 및 동의어

57564-94-04-chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine4-chloro-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidineMFCD090257695-CHLORO-3-METHYLSULFANYL-2,4,9-TRIAZABICYCLO[4.3.0]NONA-2,4,7,10-TETRAENE4-chloro-2-methylthiopyrrolo[2,3-d]pyrimidine4-Chloro-2-(methylthio)-7H-pyrrolo[23-d]pyrimidineNSC709031H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-2-(methylthio)-SCHEMBL2564796SCHEMBL3877175

이름 더 보기

NSC 709034-chloro-2-(Methylthio)-7H-pyrrolo[24-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-amine2-(Methylthio)-4-chloropyrrolopyriMidine4-Chloro-2-(Methylthio)-7H-pyrrolo[2,3-D]pyriMidin7H-Pyrrolo[2,3-D]pyrimidine, 4-chloro-2-(methylthio)-Inchi=1/C7H6cln3S/C1-12-7-10-5(8)4-2-3-9-6(4)11-7/H2-3H,1H3,(H,9,10,115-chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]no-2,4,7,10-tetraene

DTXSID90415907WEGGBXZHIWVHOI-UHFFFAOYSA-NNSC-70903SC1201AKOS006291556AKOS028109008CS-W019391PB29575

데이터베이스 식별자

CAS: 57564-94-0
PubChem CID: 5324414
DTXSID: DTXSID90415907
EC Number: 809-373-1
Nikkaji: J656.686C

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 66.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 169

물리화학적 성질

끓는 점: 342.1 · 342.1±52.0 °C(Predicted)
밀도: 1.59 · 1.59
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 10.01 · 10.01±0.20(Predicted)
InChI: InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChIKey: WEGGBXZHIWVHOI-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C2C=CNC2=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2933998090
risk_code: 25
hazard_code: T
safety_code: 45
포장분류: Ⅲ
위험 등급: 6.1

화학 및 산업

상·하류 제품 정보

상류 원료

2-메틸설파닐-7H-피롤로[2,3-D]피리미딘-4-OL

공급사63 곳

广州诚创生物科技有限公司18027266590 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

上海美洛英特化学有限公司15821661757 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

화합물 노트

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