CAS 116344-62-8 DL-Proline, 1-[(3-fluorophenyl)methyl]-5-oxo- (HCID 4125295)

基本情報

CAS: 116344-62-8
標準SMILES: O=C(O)C1CCC(=O)N1Cc1cccc(F)c1
InChIKey: BYBOQLGVEVRAFQ-UHFFFAOYSA-N
分子式: C12H12FNO3
平均分子量: 237.23 g/mol
単同位体質量: 237.08012141

名称と識別子

優先名称: DL-Proline, 1-[(3-fluorophenyl)methyl]-5-oxo-
IUPAC: 1-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

名称と別名

116344-62-81-(3-Fluorobenzyl)-5-oxopyrrolidine-2-carboxylic acidDL-Proline, 1-[(3-fluorophenyl)methyl]-5-oxo-SCHEMBL288978DTXSID90399596BYBOQLGVEVRAFQ-UHFFFAOYSA-NAKOS0121702021-(3-FLUOROBENZYL)-5-OXOPROLINE1-[(3-Fluorophenyl)methyl]-5-oxoproline(+/-)-1-[(3-fluorophenyl)-methyl]-5-oxo-2-pyrrolidine carboxylic acid(+/-)-1-[(3-fluorophenyl)methyl]-5-oxo-2-pyrrolidine carboxylic acid(+/-)-1-[(3-Fluorophenyl)methyl]-5-oxo-2-pyrrolidinecarboxylic acid

データベース識別子

CAS: 116344-62-8
PubChem CID: 4125295
DTXSID: DTXSID90399596
EC Number: 121-822-7

物性

構造計算による物性

XLogP: 1
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 321

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

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