3-BENZYL-3,8-DIAZABICYCLO[3.2.1]옥탄

3-Benzyl-3,8-diazabicyclo[3.2.1]octane

HCID 12430594

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 67571-90-8
표준 SMILES: c1ccc(CN2CC3CCC(C2)N3)cc1
InChIKey: QXMPIEOTDBYZDL-UHFFFAOYSA-N
분자식: C13H18N2
평균 분자량: 202.3 g/mol
단동위원소 질량: 202.14699858

이름 및 식별자

우선 이름: 3-Benzyl-3,8-diazabicyclo[3.2.1]octane
IUPAC: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
현지명: 3-BENZYL-3,8-DIAZABICYCLO[3.2.1]옥탄
영어명: 3-BENZYL-3,8-DIAZABICYCLO[3.2.1]OCTANE
분자식: C13H18N2
분자량: 202.3

이름 및 동의어

3-BENZYL-3,8-DIAZABICYCLO[3.2.1]OCTANE67571-90-8DTXSID004979513-BENZYL-3,8-DIAZABICYCLO(3.2.1)OCTANERefChem:277011DTXCID00448761873-971-9MFCD204416943-benzyl-3,8-diaza-bicyclo[3.2.1]octaneSCHEMBL334616CHEMBL228762SCHEMBL2268471

이름 더 보기

3-BENZYL-3,8-DIAZABICYCLO[3.2.1]옥탄3-(PhenylMethyl)-3,8-diazabicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane, 3-(phenylMethyl)-3-benzyl-3,8-diazabicyclo[3.2.1]octane - [B24848]rel-(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane3-(phenylmethyl)-3，8-diazabiscyclo[3.2.1]octylalkane(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane ,Brepocitinib intermedciate

QXMPIEOTDBYZDL-UHFFFAOYSA-NAKOS000282825AKOS016842428SB38248AS-51474SY0471903-benzyl-3,8diaza-bicyclo[3.2.1]octane3-benzyl-3.8-diazabicyclo[3.2.1]octane

데이터베이스 식별자

CAS: 67571-90-8
PubChem CID: 12430594
DTXSID: DTXSID00497951
ChEMBL: CHEMBL228762
EC Number: 873-971-9

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 199

물리화학적 성질

끓는 점: 95 · 95-98 °C(Press: 0.2 Torr)
밀도: 1.074 · 1.074±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: 0 · Store at 0-8 °C
산도 계수 (pKa): 10.07 · 10.07±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, 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.