1-벤질-5-옥소-피롤리딘-3-카르복실산

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid

HCID 99024

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5733-86-8
표준 SMILES: O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N
분자식: C12H13NO3
평균 분자량: 219.24 g/mol
단동위원소 질량: 219.08954328

이름 및 식별자

우선 이름: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
IUPAC: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
현지명: 1-벤질-5-옥소-피롤리딘-3-카르복실산
영어명: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
분자식: C12H13NO3
분자량: 219.24

이름 및 동의어

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acidRefChem:429978692-365-35733-86-81-benzyl-5-oxopyrrolidine-3-carboxylic acid1-benzyl-5-oxo-3-pyrrolidinecarboxylic acidMFCD000857495-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-Enamine_004282Oprea1_439103MLS000062741

이름 더 보기

1-벤질-5-옥소-피롤리딘-3-카르복실산AKOS BB-9373AURORA 17719BUTTPARK 17\07-15IFLAB-BB F1799-0573TIMTEC-BB SBB011410OTAVA-BB BB70186111761-Benzyl-5-oxopyrrolidine...1-Benzyl-4-carboxy-2-pyrrolidone1-Benzyl-4-carboxy-2-pyrrolidinone1-benzyl-5-oxy-3-pyrolidinemacetic acid

SCHEMBL19023583-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-NSC165809STK069586EN300-04425F1799-0573Web 21245-oxo-1-benzylpyrrolidine-3-carboxylic acid

데이터베이스 식별자

CAS: 5733-86-8
PubChem CID: 99024
DTXSID: DTXSID501380195
ChEMBL: CHEMBL1412498
EC Number: 692-365-3
Nikkaji: J488.688G

물성

구조 계산 물성

XLogP: 0.5
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: 142 to · 142.0 to 146.0 °C
끓는 점: 471.3 · 471.3±45.0 °C(Predicted)
밀도: 1.314 · 1.314±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.51 · 4.51±0.20(Predicted)
색상: 흰색에서 거의 흰색

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.