3-amino-N-(pyridin-4-yl)benzamide

• ChemBase ID: 267247
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1ccncc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C12H11N3O/c13-10-3-1-2-9(8-10)12(16)15-11-4-6-14-7-5-11/h1-8H,13H2,(H,14,15,16)
• InChIKey: WSNQYOOHVQMUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(pyridin-4-yl)benzamide
• Synonyms: 3-amino-N-(pyridin-4-yl)benzamide

Database IDs

• MDL Number: MFCD09044844
• PubChem SID: 164323157
• PubChem CID: 12109486

CALCULATED PROPERTIES

• Acid pKa: 10.7722845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70836276
• LogD (pH = 7.4): 1.0116241
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.174751 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%