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

• ChemBase ID: 56036
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(c1c(N)cccc1)Nc1cnccc1
• Canonical SMILES: O=C(c1ccccc1N)Nc1cccnc1
• InChI: InChI=1S/C12H11N3O/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9/h1-8H,13H2,(H,15,16)
• InChIKey: KNACUADYYQPXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(pyridin-3-yl)benzamide
• Synonyms: 2-Amino-N-pyridin-3-ylbenzamide; 2-amino-N-3-pyridinylbenzamide

Database IDs

• CAS Number: 76102-92-6
• MDL Number: MFCD03015406
• PubChem SID: 162060799
• PubChem CID: 826347

CALCULATED PROPERTIES

• Acid pKa: 11.3723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6406904
• LogD (pH = 7.4): 1.6681677
• Log P: 1.6685323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.177399 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false