2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid

• ChemBase ID: 184022
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: c1(C(=O)O)c(ccc(c1)Cc1cc(C(=O)O)c(cc1)N)N
• Canonical SMILES: OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
• InChIKey: QRUWUSOUUMPANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
• IUPAC Traditional name: 2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid

Database IDs

• PubChem SID: 164239932
• PubChem CID: 80444

CALCULATED PROPERTIES

• Acid pKa: 2.2071872
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2930552
• LogD (pH = 7.4): -2.213785
• Log P: 3.0223536
• Molar Refractivity: 79.7084 cm^3
• Polarizability: 28.656902 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds