CAS 207557-35-5 (2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile (HCID 11073883)

이름 및 식별자

우선 이름: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
IUPAC: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
영어명: (2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile
분자식: C7H9ClN2O
분자량: 172.61

이름 및 동의어

(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrileRefChem:397777807-388-8207557-35-5(2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile(S)-1-(2-Chloroacetyl)-pyrrolidine-2-carbonitrileMFCD086899022-Pyrrolidinecarbonitrile, 1-(2-chloroacetyl)-, (2S)-(S)-1-(2-Chloro-acetyl)-pyrrolidine-2-carbonitrile(2S)-1-(2-Chloroacetyl)-2-9-pyrrolidinecarbonitrile(2S)-1-(chloroacetyl)pyrrolidine-2-carbonitrile

이름 더 보기

(2S)-1-(2-chloroacetyl)-2-Pyrrolidinecarbonitrile(S)-1-(2-Chloroacetyl)-2-cyanopyrrolidineC7HgCIN2Ocas:207557-35-5TetrahydropyroleVigliptin Impurity 14Vogliptin impurity II

Vildagliptin Impurity 112-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)-Vildagliptin Impurity H(S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrileVildagliptin Intermediate IISCHEMBL605418DTXSID00454201YCWRPKBYQZOLCD-LURJTMIESA-N

데이터베이스 식별자

CAS: 207557-35-5
PubChem CID: 11073883
DTXSID: DTXSID00454201
EC Number: 807-388-8
Nikkaji: J1.722.426C

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 44.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 52 · 52-53 °C
끓는 점: 363.1 · 363.1±37.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -4.65 · -4.65±0.40(Predicted)
색상: 연한 노란색에서 밝은 갈색까지
안정성: 흡습성
InChI: InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
InChIKey: YCWRPKBYQZOLCD-LURJTMIESA-N
SMILES: N1(C(CCl)=O)CCC[C@H]1C#N

화학적 성질

White crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (85.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 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: 11-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23399

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (85.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

규제 정보

Regulatory InformationStatus: Active Update: 11-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23399

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

용도(2S)-1-(2-Chloroacetyl)-2-9-pyrrolidinecarbonitrile is a key intermediate for dipeptidyl peptidase IV inhibitor Vildagliptin (V305000).

상·하류 제품 정보

상류 원료

공급사100 곳

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Syntechem Co.,Ltd[email protected]

北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

安庆奇创药业有限公司18061456370

화합물 노트

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(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile

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