3-(2-aminoethyl)benzoic acid

• ChemBase ID: 294349
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: NCCc1cccc(c1)C(=O)O
• Canonical SMILES: NCCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
• InChIKey: PVZQUECKYKDDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)benzoic acid
• IUPAC Traditional name: 3-(2-aminoethyl)benzoic acid
• Synonyms: 3-(2-Aminoethyl)benzoic acid

Database IDs

• CAS Number: 2393-21-7
• PubChem SID: 180679880
• PubChem CID: 506077

CALCULATED PROPERTIES

• Acid pKa: 4.0165505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2288233
• LogD (pH = 7.4): -1.2189894
• Log P: -1.2182144
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.78184 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%