4-(2-aminoethyl)benzoic acid

• ChemBase ID: 797257
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(C(=O)O)ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: MRBFWTDIRYEDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzoic acid
• IUPAC Traditional name: 4-(2-aminoethyl)benzoic acid
• Synonyms: 4-(2-AMinoethyl)benzoic acid

Database IDs

• CAS Number: 1199-69-5

CALCULATED PROPERTIES

• Acid pKa: 4.139878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.232489
• LogD (pH = 7.4): -1.2189333
• Log P: -1.2182609
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.781918 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%