2-Phenylbuttersure

2-Phenylbutyric Acid

HCID 7012CAS 90-27-7
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Grundinformationen

Standard-SMILES
CCC(C(=O)O)c1ccccc1
InChIKey
OFJWFSNDPCAWDK-UHFFFAOYSA-N
Summenformel
C10H12O2
Durchschnittliche Molmasse
164,2 g/mol
Monoisotopische Masse
164,08372962

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
2-Phenylbutyric Acid
IUPAC
2-phenylbutanoic acid
Lokaler Name
2-Phenylbuttersure
Englischer Name
2-Phenylbutyric acid
Summenformel
C10H12O2
Molmasse
164.2

Namen und Synonyme

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,3
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
3
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

LogP2.47
Solubility417 mg/mL
Melting Point47.5 °C
Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
39 · 39-42 °C (lit.)
Siedepunkt
270 · 270-272 °C (lit.)
Dichte
0 · 0,62 g/cm3
Brechungsindex
1.515 · 1.5150
Flammpunkt
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29163900
RTECS-Nr.
ET5957500
risk_code
22-20/21/22
Toxizität
LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

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

Anwendungen

Verwenden2-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.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

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
Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: 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.

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