CAS 273757-11-2 tert-butyl N-methyl-N-(3-oxopropyl)carbamate (HCID 10442454)

기본 정보

CAS: 273757-11-2
표준 SMILES: CN(CCC=O)C(=O)OC(C)(C)C
InChIKey: JBAKABOTZNERRZ-UHFFFAOYSA-N
분자식: C9H17NO3
평균 분자량: 187.24 g/mol
단동위원소 질량: 187.1208434

이름 및 식별자

우선 이름: tert-butyl N-methyl-N-(3-oxopropyl)carbamate
IUPAC: tert-butyl N-methyl-N-(3-oxopropyl)carbamate
현지명: tert-부틸메틸(3-옥소프로필)카바메이트
영어명: tert-Butyl Methyl(3-oxopropyl)carbaMate
분자식: C9H17NO3
분자량: 187.24

이름 및 동의어

Tert-butyl N-methyl-N-(3-oxopropyl)carbamateRefChem:896440873-574-0273757-11-2tert-Butyl methyl(3-oxopropyl)carbamateN-Boc-N-methyl-3-amino-propanaldehydeMFCD09751791Methyl-(3-oxo-propyl)-carbamic acid tert-butyl esterSCHEMBL380577DTXSID60439933SY023151N-Methyl-(3-oxopropyl)carbamic acid, 1,1-dimethylethyl ester

이름 더 보기

tert-부틸메틸(3-옥소프로필)카바메이트3-(Methylamino)propanal, N-Boc protectedN-t-BOC-N-methyl-3-amino-propionaldehydeMethyl (3-oxopropyl)carbamate tert-butyl estermethyl(3-oxypropyl)aminomacetic acidtertbutyl esterCarbamic acid, N-methyl-N-(3-oxopropyl)-, 1,1-dimethylethyl ester

N-Boc-3-(methylamino)propanalFT-0764405SCHEMBL3708301Carbamic acid, methyl(3-oxopropyl)-, 1,1-dimethylethyl esterAB8776Carbamic acid, methyl(3-oxopropyl)-AKOS016007628tert-Butylmethyl(3-oxopropyl)carbamate

데이터베이스 식별자

CAS: 273757-11-2
PubChem CID: 10442454
DTXSID: DTXSID60439933
EC Number: 873-574-0
Nikkaji: J3.541.256E

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 184

물리화학적 성질

끓는 점: 250.5 · 250.5±19.0 °C(Predicted)
밀도: 1.011 · 1.011±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): -1.43 · -1.43±0.70(Predicted)
InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10(4)6-5-7-11/h7H,5-6H2,1-4H3
InChIKey: JBAKABOTZNERRZ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N(C)CCC=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.