(S)-(-)-1-tert-부톡시카르보닐-3-아미노피롤리딘

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate

HCID 854071CAS 147081-44-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CC[C@H](N)C1
InChIKey: CMIBWIAICVBURI-ZETCQYMHSA-N
분자식: C9H18N2O2
평균 분자량: 186.25 g/mol
단동위원소 질량: 186.13682782

이름 및 식별자

우선 이름: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
IUPAC: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
현지명: (S)-(-)-1-tert-부톡시카르보닐-3-아미노피롤리딘
영어명: (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine
분자식: C9H18N2O2
분자량: 186.25

이름 및 동의어

147081-44-5tert-butyl (3S)-3-aminopyrrolidine-1-carboxylateDTXSID00357546RefChem:383031DTXCID90308603627-302-0(s)-1-boc-3-aminopyrrolidine(S)-3-Amino-1-N-BOC-pyrrolidine(S)-(-)-1-Boc-3-aminopyrrolidineMFCD03419271(S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine(3S)-3-amino-1-(tert-butoxycarbonyl)-pyrrolidine

이름 더 보기

(S)-(-)-1-tert-부톡시카르보닐-3-아미노피롤리딘(S)-(-)-BOC-3-AMINOPYRROLIDINE(3S)-3-aminopyrroL(S)-3-Amino-n-boc-pyrr(S)-3-Amino-1-Boc-pyrroli...

(s)-tert-butyl 3-aminopyrrolidine-1-carboxylate(s)-(-)-n-boc-3-aminopyrrolidine(3S)-(-)-3-Amino-1-Boc-pyrrolidine(s)-3-amino-pyrrolidine-1-carboxylic acid tert-butyl estertert-butyl (3S)-3-aminopyrrolidinecarboxylatetert-butyl (S)-3-aminopyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-AMINO-, 1,1-DIMETHYLETHYL ESTER, (3S)-(S)-1-(tert-Butoxycarbonyl)-3-aminopyrrolidine

데이터베이스 식별자

CAS: 147081-44-5
PubChem CID: 854071
DTXSID: DTXSID00357546
EC Number: 627-302-0
Nikkaji: J2.421.279C

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 55.6 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

끓는 점: 216 · 216-217 °C(lit.)
밀도: 1.067 g/mL · 1.067 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4720(lit.)
인화점: 196 °F · 196 °F
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
물리적 상태: 액체
산도 계수 (pKa): 9.55 · 9.55±0.20(Predicted)
색상: 무색~황색으로 투명함
BRN: 8312125 · 8312125
InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3/t7-/m0/s1
InChIKey: CMIBWIAICVBURI-ZETCQYMHSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H](N)C1

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (86%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (86%)

안전 데이터

wgk: 2
ridadr: UN 2810 6.1/PG 3
HS 번호: 29339900
risk_code: 22-41
hazard_code: Xn,C,Xi
safety_code: 26
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도(S)-(-)-1-Boc-3-aminopyrrolidine may be used to prepare:Descarboxamide analog of 4-N-(Nω-nitro-L-argininyl)-trans-4-amino-L-proline amide.Histamine 3 (H3) receptor antagonists containing pyrrolidin-3-yl-N-methylbenzamide moiety.