2-(2-aminoethyl)benzoic acid

• ChemBase ID: 292994
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: NCCc1c(cccc1)C(=O)O
• Canonical SMILES: NCCc1ccccc1C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: OZCUCQLHGQMOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 757901-30-7
• PubChem SID: 180678525
• PubChem CID: 13782745

CALCULATED PROPERTIES

• Acid pKa: 3.7621908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.223772
• LogD (pH = 7.4): -1.2190465
• Log P: -1.2181258
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.782999 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%