4-(2-aminophenyl)butanoic acid hydrochloride

• ChemBase ID: 160399
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1cccc(c1CCCC(=O)O)N.Cl
• Canonical SMILES: OC(=O)CCCc1ccccc1N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-9-6-2-1-4-8(9)5-3-7-10(12)13;/h1-2,4,6H,3,5,7,11H2,(H,12,13);1H
• InChIKey: CIFMHKRERKYNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminophenyl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(2-aminophenyl)butanoic acid hydrochloride
• Synonyms: 2-Amino-benzenebutanoic Acid Hydrochloride; 4-(2-Aminophenyl)butyric Acid, Hydrochloride

Database IDs

• CAS Number: 56182-28-6
• PubChem SID: 162254534
• PubChem CID: 24189422

CALCULATED PROPERTIES

• Acid pKa: 5.1000175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89646906
• LogD (pH = 7.4): -0.8182337
• Log P: 1.3022003
• Molar Refractivity: 51.268 cm^3
• Polarizability: 19.344698 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 188-191°C

Safety Information

• Storage Condition: -20°C Freezer