((4-Phenylbutyl)hydroxyphosphoryl)acetic acid

HCID 13102401

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 83623-61-4
標準SMILES: O=C(O)CP(=O)(O)CCCCc1ccccc1
InChIKey: WRXLMKMDSUIHDK-UHFFFAOYSA-N
分子式: C12H17O4P
平均分子量: 256.23 g/mol
単同位体質量: 256.08644602

名称と識別子

優先名称: ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid
IUPAC: 2-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid
英語名: ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid
分子式: C12H17O4P
分子量: 256.23

名称と別名

((4-Phenylbutyl)hydroxyphosphoryl)acetic acidEC 412-170-72-[Hydroxy(4-phenylbutyl)phosphinyl]acetic acid2-(Hydroxy(4-phenylbutyl)phosphinyl)acetic acidRefChem:390228412-170-783623-61-42-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid4-Phenybutyl 2-Carboxyethylphosphinic Acid (Fosinopril Impurity A)[Hydroxy(4-phenylbutyl)phosphinyl]acetic Acid4-Phenybutyl 2-Carboxyethylphosphinic AcidAC-7633

名称をさらに表示

Fosinopril Impurity AFosinopril Sodium Impurity 15HYDROXYL(4-PHENYLBUTYL)PJOSPHINYL]ACETIC ACIDHYDROXYL(4-PHENYLBUTYL)PHOSPHINYL]ACETIC ACID[Hydroxy(4-phenylbutyl)phosphinyl]-acetic acidHydroxy(4-phenylbutyl)phosphinoylacetatic acid(4-Phenylbutyl)phosphinyl acetic acid sodium salt

JZ6U8XS6PAAcetic acid, 2-[hydroxy(4-phenylbutyl)phosphinyl]-SCHEMBL7379076DTXSID90518220AKOS015967055IP26897Hydroxyl(4-phenylbutyl)phosphinyl]aceticacidNS00008505

データベース識別子

CAS: 83623-61-4
PubChem CID: 13102401
DTXSID: DTXSID90518220
UNII: JZ6U8XS6PA
EC Number: 412-170-7、809-489-2

物性

構造計算による物性

XLogP: 1.2
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 17
形式電荷: 0
複雑度: 284

物理化学的性質

比重(密度): 1.252 · 1.252
貯蔵温度: 2 · 2-8°C
外見: powder
主な用途: 医薬品（低分子化合物）
InChI: 1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)
InChIKey: WRXLMKMDSUIHDK-UHFFFAOYSA-N
SMILES: [P](=O)(O)(CCCCc1ccccc1)CC(=O)O

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P319, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger