4-(4-aminophenyl)butanoic acid

• ChemBase ID: 68583
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCCc1ccc(cc1)N)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)butanoic acid
• IUPAC Traditional name: 4-(4-aminophenyl)butanoic acid
• Synonyms: 4-(4-Aminophenyl)butyric acid; 4-(4-Aminophenyl)butyric acid; 4-(4-aminophenyl)butanoic acid; 4-(4-氨基苯基)丁酸

Database IDs

• CAS Number: 15118-60-2
• MDL Number: MFCD00075052
• PubChem SID: 24860306; 162034314
• PubChem CID: 27049

CALCULATED PROPERTIES

• Acid pKa: 3.736969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78338385
• LogD (pH = 7.4): -0.7942082
• Log P: 0.95944905
• Molar Refractivity: 51.268 cm^3
• Polarizability: 19.344532 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124°C; 121-124 °C(lit.); 121-133 °C
• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: H2NC6H4(CH2)3CO2H

DETAILS

Sigma Aldrich - 335339

Packaging
1, 5 g in glass bottle