(S)-1-Benzyl-5-carboxy-2-pyrrolidinone

HCID 10900113

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7535-59-3
표준 SMILES: O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MOHLVDJRXGVGOM-JTQLQIEISA-N
분자식: C12H13NO3
평균 분자량: 219.24 g/mol

이름 및 식별자

우선 이름: (S)-1-Benzyl-5-carboxy-2-pyrrolidinone
IUPAC: (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid
영어명: (S)-1-Benzyl-5-carboxy-2-pyrrolidinone
분자식: C12H13NO3
분자량: 219.24

이름 및 동의어

7535-59-3(S)-1-BENZYL-5-CARBOXY-2-PYRROLIDINONE(S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid(2S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acidMFCD00797915N-benzyl-L-pyroglutamic acidProline, 5-oxo-1-(phenylmethyl)-N-benzyl-5-oxo-prolineSCHEMBL288651(+)-N-benzylpyroglutamic acid5-oxo-1-(phenylmethyl)prolineCHEMBL395089

이름 더 보기

(2S)-1-benzyl-5-oxopyrrolidine-2-carboxylicaci(R)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid(S)-1-BENZYL-5-CARBOXY-2-PYRROLIDINONE USP/EP/BP

N-benzyl (s)-pyroglutamic acid5-Oxo-1-(phenylmethyl)-proline(+/-)-N-benzylpyroglutamic acidMOHLVDJRXGVGOM-JTQLQIEISA-NAB3094AKOS022182614L-Proline, 5-oxo-1-(phenylmethyl)-AS-7007

데이터베이스 식별자

CAS: 7535-59-3
PubChem CID: 10900113
ChEMBL: CHEMBL395089
EC Number: 119-286-4
Nikkaji: J356.494K

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 284

물리화학적 성질

녹는점: 90 °C · 90°C
끓는 점: 471.3 · 471.3±45.0 °C(Predicted)
밀도: 1.314 · 1.314±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.54 · 3.54±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.