(S)-[1-(4-ブロモフェニル)エチル]カルバミン酸TERT-ブチルエステル

(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate

HCID 56973617

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 847728-89-6
標準SMILES: C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
分子式: C13H18BrNO2
平均分子量: 300.19 g/mol
単同位体質量: 299.05209092

名称と識別子

優先名称: (S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
IUPAC: tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
現地名: (S)-[1-(4-ブロモフェニル)エチル]カルバミン酸TERT-ブチルエステル
英語名: (S)-[1-(4-Bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
分子式: C13H18BrNO2
分子量: 300.19

名称と別名

(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamateRefChem:408224881-633-7847728-89-6(S)-[1-(4-Bromophenyl)ethyl]carbamic acid tert-butyl ester(S)-tert-butyl 1-(4-bromophenyl)ethylcarbamatetert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate(S)-[1-(4-BROMO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER(S)-N-Boc-1-(4-bromophenyl)ethylamineMFCD11506011tert-Butyl [(S)-1-(4-bromophenyl)ethyl]carbamatetert-Butyl [(1S)-1-(4-bromophenyl)ethyl]carbamate

名称をさらに表示

(S)-[1-(4-ブロモフェニル)エチル]カルバミン酸TERT-ブチルエステル(S)-N-Boc-1-(4-bromophenyl)ethanamineCarbamic acid, N-[(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester

Carbamic acid, [(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester(S)-tert-Butyl(1-(4-bromophenyl)ethyl)carbamatetert-butyl (S)-(1-(4-bromophenyl)ethyl)carbamateSCHEMBL256792DTXSID90719932KECPRZHCNCDSET-VIFPVBQESA-NCS-D1764AKOS015919561

データベース識別子

CAS: 847728-89-6
PubChem CID: 56973617
DTXSID: DTXSID90719932
EC Number: 881-633-7

物性

構造計算による物性

XLogP: 3.5
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 255

物理化学的性質

沸点: 383.1 · 383.1±25.0 °C(Predicted)
比重(密度): 1.282 · 1.282±0.06 g/cm3 (20 ºC 760 Torr)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.94 · 11.94±0.46(Predicted)
InChI: InChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H](C1=CC=C(Br)C=C1)C

安全と法規制

GHS分類

GHS Classification · 4 件

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.