1-(3-Hydroxybenzyl)piperidine

HCID 826974CAS 73279-04-6

기본 정보

표준 SMILES: Oc1cccc(CN2CCCCC2)c1
InChIKey: ORGBERFQYFWYGX-UHFFFAOYSA-N
분자식: C12H17NO
평균 분자량: 191.27 g/mol
단동위원소 질량: 191.13101416

이름 및 식별자

우선 이름: 1-(3-Hydroxybenzyl)piperidine
IUPAC: 3-(piperidin-1-ylmethyl)phenol
영어명: 3-(1-Piperidinylmethyl)phenol
분자식: C12H17NO
분자량: 191.27

이름 및 동의어

1-(3-Hydroxybenzyl)piperidineRefChem:423888664-142-03-(1-Piperidinylmethyl)phenol73279-04-63-(piperidin-1-ylmethyl)phenol3-(1-Piperidinomethyl)phenol3-(1-piperidylmethyl)phenolMFCD00800250Roxatidine Phenol ImpurityN-3-hydroxybenzylpiperidineSCHEMBL3154468

이름 더 보기

Piperidinol3-(1-PiperidinylBUTTPARK 99\50-17Roxatidine Impurity 43-(1-Piperidinyl)Phenolm-(Piperidinomethyl)phenol

3-(1-piperidinylmethyl)-phenolAKOS006343444AC-19427F31136Phenol, 3-(1-piperidinylmethyl)-3-(piperidinomethyl)phenolAMY52733-[(piperidin-1-yl)methyl]phenol

데이터베이스 식별자

CAS: 73279-04-6
PubChem CID: 826974
DTXSID: DTXSID70356602
ChEMBL: CHEMBL1626137
EC Number: 664-142-0
Nikkaji: J94.717B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 23.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 137 · 137-138°C
끓는 점: 308.1 · 308.1±17.0 °C(Predicted)
밀도: 1.097 · 1.097±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 9.97 · 9.97±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C12H17NO/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2
InChIKey: ORGBERFQYFWYGX-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(CN2CCCCC2)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.