CAS 228244-04-0 tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate (HCID 6951263)

기본 정보

CAS: 228244-04-0
표준 SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C#N
InChIKey: MDMSZBHMBCNYNO-QMMMGPOBSA-N
분자식: C10H16N2O2
평균 분자량: 196.25 g/mol
단동위원소 질량: 196.12117775

이름 및 식별자

우선 이름: tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate
IUPAC: tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate
현지명: (S)-1-Boc-2-시아노피롤리딘
영어명: (S)-1-Boc-2-cyanopyrrolidine
분자식: C10H16N2O2
분자량: 196.25

이름 및 동의어

tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylateRefChem:891720672-481-0228244-04-0(S)-1-Boc-2-cyanopyrrolidine(S)-tert-butyl 2-cyanopyrrolidine-1-carboxylateMFCD01861224(S)-1-N-BOC-2-CYANO-PYRROLIDINE(S)-(-)-1-Boc-2-pyrrolidinecarbonitrile(S)-(-)-1-BOC-2-CYANOPYRROLIDINE1-PYRROLIDINECARBOXYLIC ACID, 2-CYANO-, 1,1-DIMETHYLETHYL ESTER, (2S)-(S)-1-Boc-2-pyrrolidinecarbonitrile

이름 더 보기

(S)-1-Boc-2-시아노피롤리딘CAS:228244-04-01-BOC-2-CYANO-PYRROLIDINE(S)-1-Boc-2-cyanopiperidine(s)- N-boc-2-cyano-piperidine2-CYANOPYRROLIDINE, N-BOC PROTECTED(S)-N-Boc-pyrrolidine-2-carbonitrile(S)-1-N-Boc-pyrrolidine-2-carbonitrile

tert-butyl (S)-2-cyanopyrrolidine-1-carboxylate(S)-1-(tert-Butoxycarbonyl)-2-cyanopyrrolidineBOC-2(S)-cyanopyrrolidine(S)-1-(tert-Butoxycarbonyl)-2-pyrrolidinecarbonitrileSCHEMBL13570661-N-Boc-2- pyrrolidinonitrileCHEMBL1081012DTXSID10426237

데이터베이스 식별자

CAS: 228244-04-0
PubChem CID: 6951263
DTXSID: DTXSID10426237
ChEMBL: CHEMBL1081012
EC Number: 672-481-0
Nikkaji: J2.445.459B

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 53.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 272

물리화학적 성질

녹는점: 33 · 33-36°C
끓는 점: 307.9 · 307.9±35.0 °C(Predicted)
밀도: 1.08 · 1.08±0.1 g/cm3(Predicted)
인화점: 110 °C · >110°C
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
산도 계수 (pKa): -4.97 · -4.97±0.40(Predicted)
물리적 상태: powder to lump
색상: White to Orange to Green
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKey: MDMSZBHMBCNYNO-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC[C@H]1C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29339900
risk_code: 20/21/22-36/37/38
safety_code: 26-36/37/39
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도(S)-(-)-1-Boc-2-pyrrolidinecarbonitrile is used in synthesis of prolyl oligopeptidase inhibitors and is a reagent that is used in the design of potent and selective inhibitors of DPP-4 that exhibits an attractive pharmacokinetic profile as antidiabetics.