CAS 137618-48-5 tert-butyl N-(2,3-dihydroxypropyl)carbamate (HCID 4206999)

기본 정보

CAS: 137618-48-5
표준 SMILES: CC(C)(C)OC(=O)NCC(O)CO
InChIKey: OWAMQHJPVUGZSB-UHFFFAOYSA-N
분자식: C8H17NO4
평균 분자량: 191.22 g/mol
단동위원소 질량: 191.11575802

이름 및 식별자

우선 이름: tert-butyl N-(2,3-dihydroxypropyl)carbamate
IUPAC: tert-butyl N-(2,3-dihydroxypropyl)carbamate
영어명: Boc-(RS)-3-amino-1,2-propanediol
분자식: C8H17NO4
분자량: 191.22

이름 및 동의어

137618-48-5tert-Butyl N-(2,3-dihydroxypropyl)carbamateDTXSID10400850RefChem:383793DTXCID40351705872-320-6tert-Butyl (2,3-dihydroxypropyl)carbamateMFCD01321265BOC-(RS)-3-AMINO-1,2-PROPANEDIOL3-Bocamino-1,2-propanediol3-boc-amino-1,2-propanediolSCHEMBL1222348

이름 더 보기

BOC-(RS)-3-AMINO-1-Boc-amino-1,2-propanedioltert-Butyl (2,3-dihydroxypropyl)ert-butylN-(2,3-dihydroxypropyl)carbamatetert-Butyl N-(2,3-dihydroxypropyl)carbamate 97%

N-Boc-3-amino-1,2-propanediolCarbamic acid, N-(2,3-dihydroxypropyl)-, 1,1-dimethylethyl esterAS-10437t-butyl N-(2,3-dihydroxypropyl)carbamate1-[(tert-butyloxycarbonyl)amino]propane-2,3-diol(R)-tert-Butyl(2,3-dihydroxypropyl)carbamate(2,3-dihydroxy-propyl)-carbamic acid tert-butyl esterCarbamic acid, (2,3-dihydroxypropyl)-, 1,1-dimethylethyl ester

데이터베이스 식별자

CAS: 137618-48-5
PubChem CID: 4206999
DTXSID: DTXSID10400850
EC Number: 872-320-6
Nikkaji: J416.131I

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 78.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 164

물리화학적 성질

녹는점: 60 · 60-63 °C (lit.)
끓는 점: 361.6 · 361.6±32.0 °C(Predicted)
밀도: 1.136 · 1.136±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 12.19 · 12.19±0.46(Predicted)
InChI: InChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-4-6(11)5-10/h6,10-11H,4-5H2,1-3H3,(H,9,12)
InChIKey: OWAMQHJPVUGZSB-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC(O)CO

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도tert-Butyl N-(2,3-dihydroxypropyl)carbamate may be used in the preparation of isobaric mix solution for use in post-column infusion experiment during single-stage orbitrap mass spectrometric analysis.

일반 설명tert-Butyl N-(2,3-dihydroxypropyl)carbamate is a protected amine.