N-(tert-부톡시카르보닐)-(S)-(+)-3-피롤리디놀

tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

HCID 854055CAS 101469-92-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CC[C@H](O)C1
InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N
분자식: C9H17NO3
평균 분자량: 187.24 g/mol
단동위원소 질량: 187.1208434

이름 및 식별자

우선 이름: tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
IUPAC: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
현지명: N-(tert-부톡시카르보닐)-(S)-(+)-3-피롤리디놀
영어명: N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol
분자식: C9H17NO3
분자량: 187.24

이름 및 동의어

101469-92-5tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, 1,1-DIMETHYLETHYL ESTER, (3S)-DTXSID00357541RefChem:891864DTXCID00308598600-216-0(S)-1-N-Boc-3-hydroxypyrrolidine(S)-1-Boc-3-hydroxypyrrolidine(S)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate(S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine(S)-N-Boc-3-hydroxypyrrolidine

이름 더 보기

N-(tert-부톡시카르보닐)-(S)-(+)-3-피롤리디놀(S)-1-N-Boc-3-pyrrolidinol(S)-1-Boc-3Evocalcet impurity 35(S)-1-BOC-3-PyrolidinolCilnidipine Impurity 62

(S)-1-Boc-3-pyrrolidinolMFCD01317839(S)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol(S)-N-Boc-3-pyrrolidinol(S)-(+)-1-Boc-3-hydroxypyrrolidine(S)-(+)-N-Boc-3-pyrrolidinol(S)-1-N-Boc-3-hydroxy-pyrrolidinetert-butyl (S)-3-hydroxypyrrolidine-1-carboxylate

데이터베이스 식별자

CAS: 101469-92-5
PubChem CID: 854055
DTXSID: DTXSID00357541
EC Number: 600-216-0
Nikkaji: J1.006.140G

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 198

물리화학적 성질

녹는점: 60 · 60-64 °C (lit.)
끓는 점: 273.3 · 273.3±33.0 °C(Predicted)
밀도: 1.142 · 1.142±0.06 g/cm3(Predicted)
굴절률: 27 ° · 27 ° (C=1, MeOH)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 14.74 · 14.74±0.20(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 연한 노란색
BRN: 6271108 · 6271108
InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H](O)C1

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (83.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (83.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29339900
risk_code: 25-37/38-41-R41-R37/38-R25
hazard_code: T,Xi
safety_code: 26-39-45-S45-S39-S26
포장분류: Ⅲ
위험 등급: 6.1
F 고인화성물질: 10
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도(S)-(+)-N-Boc-3-pyrrolidinol can be used as a reactant to synthesize: tert-Butyl 3-(2-bromophenoxy)pyrrolidine-1-carboxylate, which is employed as a key intermediate in the preparation of IkB-kinase IKK2 inhibitor. Dimethoxy-pyrrolidylquinazoline , and peptidomimetic quinoline derivatives.