3-[(pyridin-4-yl)amino]benzoic acid

• ChemBase ID: 273869
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: C(=O)(c1cc(Nc2ccncc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ccncc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/h1-8H,(H,13,14)(H,15,16)
• InChIKey: XZGYYDNYYBXBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(pyridin-4-ylamino)benzoic acid
• Synonyms: 3-(pyridin-4-ylamino)benzoic acid

Database IDs

• MDL Number: MFCD11649233
• PubChem SID: 164329779
• PubChem CID: 13712475

CALCULATED PROPERTIES

• Acid pKa: 4.743537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6829849
• LogD (pH = 7.4): 0.54235286
• Log P: 0.65319884
• Molar Refractivity: 59.6435 cm^3
• Polarizability: 22.482632 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%