Benzyl piperazine-1-carboxylate

HCID 643495CAS 31166-44-6

기본 정보

표준 SMILES: O=C(OCc1ccccc1)N1CCNCC1
InChIKey: CTOUWUYDDUSBQE-UHFFFAOYSA-N
분자식: C12H16N2O2
평균 분자량: 220.27 g/mol
단동위원소 질량: 220.12117775

이름 및 식별자

우선 이름: Benzyl piperazine-1-carboxylate
IUPAC: benzyl piperazine-1-carboxylate
영어명: BENZYL 1-PIPERAZINECARBOXYLATE
분자식: C12H16N2O2
분자량: 220.27

이름 및 동의어

benzyl piperazine-1-carboxylate1-piperazinecarboxylic acid, phenylmethyl esterRefChem:566847629-513-3InChI=1/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H1-Cbz-Piperazine31166-44-6Benzyl 1-Piperazinecarboxylate1-Z-Piperazine1-(Benzyloxycarbonyl)piperazine1-CarbobenzoxypiperazineMFCD00274317

이름 더 보기

Boc-Cys-Boc1-Z-Piperazine 98%1-Cbz-piperazine, 97%1-Cbz-piperazine, 95+%

N-CBZ-PIPERAZINEPiperazine-1-carboxylic Acid Benzyl EsterN-carbobenzoxypiperazine1-Z-Piperazine, 98%4-benzyloxycarbonylpiperazineDTXSID903491971-benzyl 1-piperazine carboxylateEN300-114743

데이터베이스 식별자

CAS: 31166-44-6
PubChem CID: 643495
DTXSID: DTXSID90349197
UNII: SMN6QNZ2QB
EC Number: 629-513-3
Nikkaji: J1.003.413B

물성

구조 계산 물성

XLogP: 1
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 221

물리화학적 성질

끓는 점: 158 · 158-161 °C1.4 mm Hg(lit.)
밀도: 1.142 g/mL · 1.142 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.546(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(소량으로 용해)
산도 계수 (pKa): 8.44 · 8.44±0.10(Predicted)
물리적 상태: 기름
색상: 투명 무색 ~ 담황색
BRN: 179500 · 179500
InChI: InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
InChIKey: CTOUWUYDDUSBQE-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCNCC1

화학적 성질

Clear colorless to yellowish 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 43 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10-23
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도1-Cbz-piperazine is used in the synthesis of serotonin 5-HT6 and dopamine D2 receptor ligands (1,2). It can also be used for the synthesis of a 11-C labelled ligands for imaging vesicular acetylcholine transporter.