7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-

HCID 5356682
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기본 정보

CAS
3680-69-1
표준 SMILES
Clc1ncnc2[nH]ccc12
InChIKey
BPTCCCTWWAUJRK-UHFFFAOYSA-N
분자식
C6H4ClN3
평균 분자량
153.57 g/mol
단동위원소 질량
153.0093748

이름 및 식별자

우선 이름
7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-
IUPAC
4-chloro-7H-pyrrolo[2,3-d]pyrimidine
영어명
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine
분자식
C6H4ClN3
분자량
153.57

이름 및 동의어

4-Chloro-7H-pyrrolo[2,3-d]pyrimidine3680-69-14-Chloropyrrolo[2,3-d]pyrimidine4-Chloro-1H-pyrrolo[2,3-d]pyrimidine4-Chloropyrrolo(2,3-d)pyrimidine7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-9VV5MK5RX3NSC 649524-Chloro-1H-pyrrolo(2,3-d)pyrimidineBRN 06078717H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-NSC-64952
이름 더 보기
4-chloropyrrolopyrimidine4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-Chloro-7H-pyrrolo[2,3-d]pyrimidine6-CHLORO-7-DEAZAPURINE 4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLORO-1H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLOROPYRROLO[2,3-D]PYRIMIDINE 6-CHLORO-7-DEAZAPURINTofacitinib-6oro-7-deazapurine
DTXSID701902804-Chloro-7H-pyrrolo(2,3-d)pyrimidineRefChem:106671DTXCID80112771628-079-2BPTCCCTWWAUJRK-UHFFFAOYSA-N6-Chloro-7-deazapurineMFCD01686865

데이터베이스 식별자

CAS
3680-69-1
PubChem CID
5356682
DTXSID
DTXSID70190280
ChEMBL
CHEMBL2133071
UNII
9VV5MK5RX3
EC Number
628-079-2
Nikkaji
J651.512F

물성

구조 계산 물성

XLogP
1.6
극성 표면적
41.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
10

물리화학적 성질

녹는점
188 · 188-194 °C
끓는 점
289.2 · 289.2±50.0 °C(Predicted)
밀도
1.61 · 1.61±0.1 g/cm3(Predicted)
증기압
0 Pa · 0Pa at 25℃
저장 조건
2 · Keep in dark place,Inert atmosphere,2-8°C
용해도
DMSO, 에틸 아세테이트 및 메탄올에 용해됩니다.

화학적 성질

Lightbrown to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (83.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861
Hazard Classes and CategoriesAcute Tox. 3 (83.1%)；Skin Irrit. 2 (13.6%)；Eye Irrit. 2A (13.6%)；STOT SE 3 (11.9%)

규제 정보

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861

안전 데이터

wgk
3
tsca
No
rtecs
UY9360000
ridadr
UN 2811 6.1/PG 3
HS 번호
29335990
risk_code
36/37/38-25-20/21/22

화학 및 산업

응용 분야

용도4-Chloro-7H-pyrrolo[2,3-d]pyrimidine is used in the manufacture of Tofacitinib citrate.

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
张家港博迈化学有限公司15601563028

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