CAS 149354-10-9 tert-butyl 7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate (HCID 18173274)

基本情報

CAS: 149354-10-9
標準SMILES: CC(C)(C)OC(=O)N1CCc2ccc(O)cc2CC1
InChIKey: CUVFQINKSGIQML-UHFFFAOYSA-N
分子式: C15H21NO3
平均分子量: 263.33 g/mol

名称と識別子

優先名称: tert-butyl 7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate
IUPAC: tert-butyl 7-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
英語名: 7-hydroxy-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylic acid
分子式: C15H21NO3
分子量: 263.33

名称と別名

149354-10-9tert-butyl 7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylateRefChem:894513815-545-7TERT-BUTYL 7-HYDROXY-4,5-DIHYDRO-1H-BENZO[D]AZEPINE-3(2H)-CARBOXYLATEtert-butyl 7-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate3-Boc-7-hydroxy-2,3,4,5-tetrahydro-1H-benzo[d]azepinetert-Butyl 7-hydroxy-1,2,4,5-tetrahydro-3H-benzo[d]azepine-3-carboxylateMFCD12408171SCHEMBL2132877CUVFQINKSGIQML-UHFFFAOYSA-NZFA35410

名称をさらに表示

7-hydroxy-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylic acid3H-3-Benzazepine-3-carboxylic acid, 1,2,4,5-tetrahydro-7-hydroxy-, 1,1-dimethylethyl ester

AKOS022182692SB17684WS-01754DB-353091CS-0130873EN300-194201Z14968692713-(tert-Butyloxycarbonyl)-7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepine

データベース識別子

CAS: 149354-10-9
PubChem CID: 18173274
EC Number: 815-545-7

物性

構造計算による物性

XLogP: 2.7
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 324

物理化学的性質

沸点: 406 · 406.0±45.0 °C(Predicted)
比重(密度): 1.141 · 1.141±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.33 · 10.33±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.