2-Phenylbutyric Acid (HCID 7012)

概要

2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a butyric acid.

名称と識別子

優先名称: 2-Phenylbutyric Acid
IUPAC: 2-phenylbutanoic acid
現地名: 2-フェニル酪酸
英語名: 2-Phenylbutyric acid
分子式: C10H12O2
分子量: 164.2

名称と別名

2-Phenylbutyric acid2-Phenylbutanoic acid90-27-7alpha-Ethylphenylacetic acidButyric acid, 2-phenyl-alpha-Phenylbutyric acidBenzeneacetic acid, alpha-ethyl-alpha-Phenyl butyric acidNSC1860NSC-1860S7S079H2C2CHEBI:86545

名称をさらに表示

2-フェニル酪酸α-エチルフェニル酢酸2-フェニルラク酸2-フェニルブタン酸α-エチルベンゼン酢酸PHENYLBUTYRATE SODIUMPhenobarbital Impurity 3α-Ethylbenzeneacetic acidBenzeneacetic acid, α-ethyl-AURORA KA-7220UNII:S7S079H2C2

DTXSID90861682RefChem:478145DTXCID40810569201-982-5Benzeneacetic acid, .alpha.-ethyl-2-Ethyl-2-phenylacetic AcidMFCD00002667(+/-)-2-Phenylbutyric acid

データベース識別子

CAS: 90-27-7
PubChem CID: 7012
DTXSID: DTXSID90861682
ChEMBL: CHEMBL1616045
ChEBI: CHEBI:86545
UNII: S7S079H2C2
EC Number: 201-982-5
Nikkaji: J35.101F

物性

構造計算による物性

XLogP: 2.3
極性表面積: 37.3 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: 3
重原子数: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

LogP2.47

Solubility417 mg/mL

Melting Point47.5 °C

Physical DescriptionSolid

物理化学的性質

融点: 39 · 39-42 °C (lit.)
沸点: 270 · 270-272 °C (lit.)
比重(密度): 0 · 0,62 g/cm3
屈折率: 1.515 · 1.5150
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.34 · 4.34±0.10(Predicted)
色: 白色付着結晶性粉末
水溶解度: 不溶性
BRN: 509876 · 509876
InChI: 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)c1ccccc1
CAS データベース: 90 · 90-27-7(CAS DataBase Reference)
NISTの化学物質情報: Benzeneacetic acid, «alpha»-ethyl-(90-27-7)
EPAの化学物質情報: Benzeneacetic acid, .alpha.-ethyl- (90-27-7)

化学的性質

化学的特性white to yellowish adhering crystals with aromatic odor.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19454

Benzeneacetic acid, .alpha.-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: ET5957500
毒性: LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61
hs_code: 29163900
risk_code: 22-20/21/22
化審法: (3)-2951
hazard_code: Xn
safety_code: 22-36
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

General Manufacturing InformationBenzeneacetic acid, .alpha.-ethyl-: ACTIVE

応用分野

使用2-Phenylbutyric Acid is a metabolite of Butamirate. It exists in all living organisms, ranging from bacteria to humans. It is used as an antihyperlipidemic drug.

上流・下流製品情報

上流原料

下流製品

2-(4-アミノフェニル)酪酸 2-(p-ニトロフェニル)ブタン酸 2-ベンジルプロパン酸 (R)-2-フェニル酪酸 2-フェニルブチリルクロリド (2S)-2-フェニルブタン酸 Butamirate Impurity 1

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Hebei shuoxi biotechnology co. LTD+8613081092107

補足説明 · 1 件

定義ChEBI: 2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.

2-フェニル酪酸

基本情報

概要