4-(4-Aminophenyl)butanoic acid

HCID 27049CAS 15118-60-2

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Grundinformationen

Standard-SMILES: Nc1ccc(CCCC(=O)O)cc1
InChIKey: RBHLFWNKEWLHBP-UHFFFAOYSA-N
Summenformel: C10H13NO2
Durchschnittliche Molmasse: 179,22 g/mol
Monoisotopische Masse: 179,09462866

Namen und Bezeichner

Bevorzugter Name: 4-(4-Aminophenyl)butanoic acid
IUPAC: 4-(4-aminophenyl)butanoic acid
Englischer Name: 4-(4-Aminophenyl)butyric acid
Summenformel: C10H13NO2
Molmasse: 179.22

Namen und Synonyme

4-(4-aminophenyl)butanoic acidRefChem:513834628-142-44-(4-Aminophenyl)butyric acid15118-60-2Benzenebutanoic acid, 4-amino-MFCD000750524-(P-AMINOPHENYL)BUTYRIC ACIDNSC275314-(4aminophenyl)butyric acid4-(4-aminophenyl) butyric acidNSC-27531

Weitere Namen anzeigen

AKOS BB-88104-Amino-benzenebutanoicp-Aminophenylbutyricacid4-Aminophenylbutyric Acid4-(4-Aminophenyl)butanoicacid4-(4-azanylphenyl)butanoic acid4-(4-AMinophenyl)butyric acid 95%

AKOS004117887DS-122834-aminobenzenebutanoic acid4-(p-Aminophenyl)butyric Acid; 4-Aminobenzenebutanoic Acid; NSC 27531AM20060516FT-06008153-DIETHYLAMINOPROPYLCHLORIDEHYDROCHLORIDEA18230

Datenbank-Bezeichner

CAS: 15118-60-2
PubChem CID: 27049
DTXSID: DTXSID50164727
ChEMBL: CHEMBL1650245
EC Number: 628-142-4
Nikkaji: J81.824K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-124 °C (lit.) 121-133 °C
Siedepunkt: 363.7 · 363.7±17.0 °C(Predicted)
Dichte: 1.177 · 1.177±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.7 · 4.70±0.10(Predicted)
Farbe: Light Beige to Light Brown
Major Application: peptide synthesis
InChI: InChI=1S/C10H13NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3,11H2,(H,12,13)
InChIKey: RBHLFWNKEWLHBP-UHFFFAOYSA-N
SMILES: C1(CCCC(O)=O)=CC=C(N)C=C1
CAS Datenbank: 15118 · 15118-60-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung4-(4-Aminophenyl)butyric acid (4-APB) is an important organic compound derived from butyric acid, which is used as a synthetic intermediate for pharmaceuticals or the synthesis of various compounds. It is also used in drug mechanism studies and is thought to be an agonist for certain G-protein coupled receptors and may also interact with other proteins in the signal transduction pathway. In addition, 4-(4-aminophenyl)butyric acid has been found to inhibit monoamine oxidase, which plays a role in neurotransmitter catabolism.