CAS 2812-46-6 L-Proline 1,1-dimethylethyl ester (HCID 6453108)

기본 정보

CAS: 2812-46-6
표준 SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1
InChIKey: XJJBXZIKXFOMLP-ZETCQYMHSA-N
분자식: C9H17NO2
평균 분자량: 171.24 g/mol

이름 및 식별자

우선 이름: L-Proline 1,1-dimethylethyl ester
IUPAC: tert-butyl (2S)-pyrrolidine-2-carboxylate
영어명: H-Pro-OtBu
분자식: C9H17NO2
분자량: 171.24

이름 및 동의어

2812-46-6L-proline 1,1-dimethylethyl esterRefChem:350885H-Pro-OtBuL-Proline t-butyl esterL-Proline tert-butyl estertert-butyl (2S)-pyrrolidine-2-carboxylateL-Pro-OtBuL-Proline, 1,1-dimethylethyl esterMFCD00037879(S)-pyrrolidine-2-carboxylic acid tert-butyl esterM02955

이름 더 보기

tert-butyl L-prolinateL-Proline t-butyl ester, >=98%tert-butyl pyrrolidine-2-carboxylatePROLINE-OTBU

(S)-tert-Butyl pyrrolidine-2-carboxylatetert-Butyl L-prolinate (hydrochloride)t-butyl prolinatePro-OtBuH-Pro-OButt-Butyl L-prolinateproline t-butyl esterTert-Butyl?L-prolinate

데이터베이스 식별자

CAS: 2812-46-6
PubChem CID: 6453108
EC Number: 220-558-0
Nikkaji: J306.751C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 98 · 98-103°C
끓는 점: 219.2 · 219.2±33.0 °C(Predicted)
밀도: 0.995 · 0.995±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 8.32 · 8.32±0.10(Predicted)
색상: 무색~담황색
InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: XJJBXZIKXFOMLP-ZETCQYMHSA-N
SMILES: C(OC(C)(C)C)(=O)[C@@H]1CCCN1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37/39-45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도L-Proline tert-Butyl Ester is a tert-Butyl ester of L-Proline (P755995) which is an amino acid and precursor (with vitamin C) for collagen, the building block of the structure of tendons, ligaments, arteries, veins and muscles. It is important in wound healing.