N-벤질-3-피롤리디놀

N-benzyl-3-pyrrolidinol

HCID 69889CAS 775-15-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OC1CCN(Cc2ccccc2)C1
InChIKey: YQMXOIAIYXXXEE-UHFFFAOYSA-N
분자식: C11H15NO
평균 분자량: 177.24 g/mol
단동위원소 질량: 177.1153641

개요

structure in first source

이름 및 식별자

우선 이름: N-benzyl-3-pyrrolidinol
IUPAC: 1-benzylpyrrolidin-3-ol
현지명: N-벤질-3-피롤리디놀
영어명: N-Benzyl-3-pyrrolidinol
분자식: C11H15NO
분자량: 177.24

이름 및 동의어

N-Benzyl-3-pyrrolidinolRefChem:4270991-Benzyl-3-pyrrolidinol775-15-51-benzylpyrrolidin-3-ol1-Benzyl-3-hydroxypyrrolidine1-N-Benzyl-3-hydroxypyrrolidine1-benzyl-pyrrolidin-3-ol3-Pyrrolidinol, 1-(phenylmethyl)-MFCD00012132EINECS 212-273-5SCHEMBL72716

이름 더 보기

N-벤질-3-피롤리디놀idin-3-oLN-benzyl-3-pyrrolitol1-BENZYLPYRROLIDINE-3-OL1-Benzyl-3-pyrrolidinol >1-Benzyl-3-hydroxypyrrolidin1-Phenylmethylpyrrolidin-3-ol

(rac)-1-(phenylmethyl)-3-pyrrolidinolAC-22524B1597EN300-51286Z3707124461-(Benzyl)pyrrolidin-3-olSY002286SY004143

데이터베이스 식별자

CAS: 775-15-5
PubChem CID: 69889
DTXSID: DTXSID70998682
EC Number: 212-273-5
Nikkaji: J193.161J

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 23.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 154

물리화학적 성질

끓는 점: 113 · 113-115 °C2 mm Hg(lit.)
밀도: 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.548(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 14.82 · 14.82±0.20(Predicted)
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
BRN: 6039 · 6039
InChI: InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKey: YQMXOIAIYXXXEE-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(O)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.2%)

안전 데이터

wgk: 1
ridadr: UN 2810 6.1/PG 3
HS 번호: 29339900
risk_code: 25-36/37/38
hazard_code: T,Xi
safety_code: 26-36
위험 등급: 6.1
F 고인화성물질: 10-34
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도1-Benzyl-3-pyrrolidinol was used in preparation of:potent calcium antagonist, 1-benzyl-3-pyrrolidinyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(3R)-1-benzyl-3-methanesulfonyloxy pyrrolidine