Benzyl 1,4-diazepane-1-carboxylate

HCID 4384955CAS 117009-97-9

기본 정보

표준 SMILES: O=C(OCc1ccccc1)N1CCCNCC1
InChIKey: BXDQJVDEALOIQW-UHFFFAOYSA-N
분자식: C13H18N2O2
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.13682782

이름 및 식별자

우선 이름: Benzyl 1,4-diazepane-1-carboxylate
IUPAC: benzyl 1,4-diazepane-1-carboxylate
영어명: Benzyl 1-homopiperazine carboxylate
분자식: C13H18N2O2
분자량: 234.29

이름 및 동의어

Benzyl 1,4-diazepane-1-carboxylateRefChem:566558628-611-3117009-97-9Benzyl 1-homopiperazinecarboxylateCbz-homopiperazineMFCD01863703N-Cbz-homopiperazine1-Cbz-homopiperazine1H-1,4-Diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester1-CBZ-HOMOPIPERIDINEN-(Benzyloxycarbonyl)homopiperazine

이름 더 보기

1-Homopiperazinecarboxylate1,4-Diazepane, N1-CBZ protectedHomopiperazine, N1-CBZ protected2-benzyl-1,4-diazepane-1-carboxylateBenzyl 1-homopiperazinecarboxylate 96%1-(Benzyloxycarbonyl)hoMopiperazine, 96%1-homopiperazinecarboxylicacidbenzylester1,4-diazepane-1-carboxylic acid (phenylmethyl) ester

1-homopiperazinecarboxylSCHEMBL64989SCHEMBL55425971-benzyloxycarbonylhomopiperazineN-BenzyloxycarbonylhomopiperazineCHEMBL5307246DTXSID604027031-(Benzyloxycarbonyl)homopiperazine

데이터베이스 식별자

CAS: 117009-97-9
PubChem CID: 4384955
DTXSID: DTXSID60402703
ChEMBL: CHEMBL5307246
EC Number: 628-611-3
Nikkaji: J2.619.562D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 240

물리화학적 성질

끓는 점: 130 °C/0.5 · 130 °C/0.5 mmHg (lit.)
밀도: 1.13 g/mL · 1.13 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.545(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 10.42 · 10.42±0.20(Predicted)
InChI: InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKey: BXDQJVDEALOIQW-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCCNCC1

화학적 성질

Liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.