4-(3-aminophenyl)butanoic acid hydrochloride

• ChemBase ID: 160400
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1ccc(cc1CCCC(=O)O)N.Cl
• Canonical SMILES: OC(=O)CCCc1cccc(c1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-9-5-1-3-8(7-9)4-2-6-10(12)13;/h1,3,5,7H,2,4,6,11H2,(H,12,13);1H
• InChIKey: KQDRRBHCFUEQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(3-aminophenyl)butanoic acid hydrochloride
• Synonyms: 3-Amino-benzenebutanoic Acid Hydrochloride; 4-(3-Aminophenyl)butyric Acid, Hydrochloride

Database IDs

• CAS Number: 91843-18-4
• PubChem SID: 162254535
• PubChem CID: 11715486

CALCULATED PROPERTIES

• Acid pKa: 3.7260618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7951207
• LogD (pH = 7.4): -0.7970136
• Log P: 0.9801037
• Molar Refractivity: 51.268 cm^3
• Polarizability: 19.344557 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 to Pale Yellow Solid
• Melting Point: 196-198°C

Safety Information

• Storage Condition: -20°C Freezer