1-N-Cbz-3-pyrrolidinone

HCID 561203CAS 130312-02-6

기본 정보

표준 SMILES: O=C1CCN(C(=O)OCc2ccccc2)C1
InChIKey: LMHWEUQNJRXMCD-UHFFFAOYSA-N
분자식: C12H13NO3
평균 분자량: 219.24 g/mol
단동위원소 질량: 219.08954328

이름 및 식별자

우선 이름: 1-N-Cbz-3-pyrrolidinone
IUPAC: benzyl 3-oxopyrrolidine-1-carboxylate
영어명: 1-N-Cbz-3-pyrrolidinone
분자식: C12H13NO3
분자량: 219.24

이름 및 동의어

130312-02-61-N-Cbz-3-pyrrolidinonebenzyl 3-oxopyrrolidine-1-carboxylateDTXSID80340057RefChem:434712DTXCID00291138672-436-51-Cbz-3-pyrrolidinone1-Pyrrolidinecarboxylic acid, 3-oxo-, phenylmethyl esterMFCD030017111-BENZYLOXYCARBONYL-3-PYRROLIDINONEN-Cbz-3-Pyrrolidinone

이름 더 보기

1-Z-3-Pyrrolidinone 96%1-CBZ-3-ketopyrrolidine1-N-CBZ-3-PYRROLIDINONE, 90+%1-Carbobenzyloxy-3-pyrrolidone

1-Carbobenzoxy-3-pyrrolidone1-Carbobenzoxy-3-pyrrolidinone3-Oxopyrrolidine-1-carboxylic acid benzyl esterSY0012063-oxo-pyrrolidine-1-carboxylic acid benzyl ester1-Z-3-PyrrolidinoneBCP175301-cbz-3-pyrrolidone

데이터베이스 식별자

CAS: 130312-02-6
PubChem CID: 561203
DTXSID: DTXSID80340057
EC Number: 672-436-5
Nikkaji: J1.185.780I

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 271

물리화학적 성질

녹는점: 45 · 45-47°C
끓는 점: 370.2 · 370.2±42.0 °C(Predicted)
밀도: 1.1897 g/mL · 1.1897 g/mL at 25 °C
굴절률: 20 · n20/D 1.5410
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): -1.84 · -1.84±0.20(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey: LMHWEUQNJRXMCD-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(=O)C1

화학적 성질

Light yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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.