N-벤질-3-피롤리딘카르복실산

1-benzylpyrrolidine-3-carboxylic Acid

HCID 4617348CAS 5731-18-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1CCN(Cc2ccccc2)C1
InChIKey: RLRDUQNUBMAYDS-UHFFFAOYSA-N
분자식: C12H15NO2
평균 분자량: 205.25 g/mol
단동위원소 질량: 205.11027872

이름 및 식별자

우선 이름: 1-benzylpyrrolidine-3-carboxylic Acid
IUPAC: 1-benzylpyrrolidine-3-carboxylic acid
현지명: N-벤질-3-피롤리딘카르복실산
영어명: N-Benzyl-3-pyrrolidinecarboxylic acid
분자식: C12H15NO2
분자량: 205.25

이름 및 동의어

5731-18-01-benzylpyrrolidine-3-carboxylic AcidDTXSID80404946RefChem:228185DTXCID00355800676-001-01-Benzyl-pyrrolidine-3-carboxylic acidN-Benzyl-3-pyrrolidinecarboxylic acidMFCD037909801-Benzyl-DL-beta-proline3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-(S)-1-Benzylpyrrolidine-3-carboxylic acid

이름 더 보기

N-벤질-3-피롤리딘카르복실산1-BENZYL-DL-SS-PROLINE1-Benzyl-DL-Alpha-Proline1-BOC-3-PYRROLIDINE CARBOXYLIC ACID

SCHEMBL250506RLRDUQNUBMAYDS-UHFFFAOYSA-NCS-D07491-benzylpyrrolidine-3-carboxylicAcidSBB053377N-benzylpyrrolidine 3-carboxylic acidN-benzylpyrrolidine-3-carboxylic acidAKOS005067521

데이터베이스 식별자

CAS: 5731-18-0
PubChem CID: 4617348
DTXSID: DTXSID80404946
EC Number: 676-001-0

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 224

물리화학적 성질

녹는점: 106 · 106-108 °C(Solv: methanol (67-56-1); acetone (67-64-1))
끓는 점: 343.1 · 343.1±35.0 °C(Predicted)
밀도: 1.205 · 1.205±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.83 · 3.83±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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.