6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine

HCID 11356376

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 128740-14-7
표준 SMILES: c1ccc(CN2CC3CCCNC3C2)cc1
InChIKey: AFYZAHZKOFBVLE-UHFFFAOYSA-N
분자식: C14H20N2
평균 분자량: 216.32 g/mol
단동위원소 질량: 216.16264864

이름 및 식별자

우선 이름: 6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine
IUPAC: 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
영어명: 6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine
분자식: C14H20N2
분자량: 216.32

이름 및 동의어

6-BENZYLOCTAHYDRO-1H-PYRROLO[3,4-B]PYRIDINEDTXSID604633796-Benzyloctahydro-1H-pyrrolo(3,4-b)pyridineRefChem:540465DTXCID50414198929-459-3128740-14-76-Benzyl-octahydropyrrolo[3,4-b]pyridine6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine6-Benzyl-1H-octahydropyrrolo[3,4-b]pyridine6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridineMFCD06796542

이름 더 보기

Octahydro-6-(benzyl)-1H-pyrrolo[3,4-b]pyridine6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine 2HCl6-BENZYL-OCTAHYDRO-PYRROLO[3,4-B]PYRIDINE ISO 9001：2015 REACH

1H-Pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridineoctahydro-6-(phenylmethyl)-1h-pyrrolo[3,4-b]pyridine6-Benzyl-octahydropyrrolo[34-b]pyridine6-Benzyloctahydro-1H-pyrrolo[3,4-b]piperidine; 6-Benzyloctahydropyrrolo[3,4-b]pyridine; 8-Benzyl-2,8-diazabicyclo[4.3.0]octaneSCHEMBL1724302SCHEMBL4347779AFYZAHZKOFBVLE-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 128740-14-7
PubChem CID: 11356376
DTXSID: DTXSID60463379
EC Number: 603-299-1、929-459-3
Nikkaji: J1.347.143F

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 223

물리화학적 성질

끓는 점: 322 ℃ · 322℃
밀도: 1.049 · 1.049
인화점: 131 ℃ · 131℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 10.99 · 10.99±0.20(Predicted)
물리적 상태: 기름
색상: 밝은 노란색에서 밝은 갈색까지
InChI: InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2
InChIKey: AFYZAHZKOFBVLE-UHFFFAOYSA-N
SMILES: C12CN(CC3=CC=CC=C3)CC1CCCN2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P391, 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.

유해성 정보

Regulatory InformationStatus: Active Update: 05-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1367

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

risk_code: 36/37/38-25
hazard_code: T
safety_code: 26-36/37/39-45

화학 및 산업

응용 분야

용도Octahydro-6-(phenylmethyl)-1H-Pyrrolo[3,4-b]pyridine is an intermediate in the synthesis of moxifoxacin (M745000), a fluorinated quinolone antibacterial.