3-Boc-6-옥사-3-아자-바이사이클로[3.1.0]헥산

tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate

HCID 10103880CAS 114214-49-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CC2OC2C1
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
분자식: C9H15NO3
평균 분자량: 185.22 g/mol
단동위원소 질량: 185.10519334

이름 및 식별자

우선 이름: tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
IUPAC: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
현지명: 3-Boc-6-옥사-3-아자-바이사이클로[3.1.0]헥산
영어명: 3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane
분자식: C9H15NO3
분자량: 185.22

이름 및 동의어

114214-49-2tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylateDTXSID90435605tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylateRefChem:383708DTXCID40386431676-408-3NXZIGGBPLGAPTI-UHFFFAOYSA-N3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl esterMFCD086914073-Boc-6-oxa-3-azabicyclo[3.1.0]hexane

이름 더 보기

3-Boc-6-옥사-3-아자-바이사이클로[3.1.0]헥산SW-39SWF-39VOSA-011o[3.1.0]hexane3-Boc-6-oxa-3-azabicycLN-Boc-6-Oxa-3-azabicyclo[3.1.0]hexane1-(tert-Butoxycarbonyl)-3,4-epoxypyrrolidine

6-Oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid, 1,1-dimethylethyl estertert-Butyl6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate3-Boc-6-oxa-3-aza-bicyclotert-Butyl 6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylateN-boc-3,4-epoxypyrrolidine1-Boc-3,4-epoxypyrrolidineSCHEMBL376518

데이터베이스 식별자

CAS: 114214-49-2
PubChem CID: 10103880
DTXSID: DTXSID90435605
EC Number: 676-408-3
Nikkaji: J693.431E

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 224

물리화학적 성질

끓는 점: 252.7 · 252.7±33.0 °C(Predicted)
밀도: 1.181 · 1.181±0.06 g/cm3(Predicted)
굴절률: 1.46 to · 1.4600 to 1.4640
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): -0.98 · -0.98±0.20(Predicted)
색상: White or Colorless to Light yellow
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
SMILES: C12C(O1)CN(C(OC(C)(C)C)=O)C2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 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 CategoriesAcute Tox. 4 (40%)

안전 데이터

HS 번호: 2934999090
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic Acid tert-Butyl Ester, can be used as an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is used in the synthesis of chiral pyrrolidine Inhibitors with the ability to bind to Neuronal Nitric Oxide Synthase.