3-amino-N-(6-methoxypyridin-3-yl)benzamide

• ChemBase ID: 266648
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=O)(Nc1cnc(cc1)OC)c1cc(N)ccc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H13N3O2/c1-18-12-6-5-11(8-15-12)16-13(17)9-3-2-4-10(14)7-9/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: CJVHQDOOYHPDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(6-methoxypyridin-3-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(6-methoxypyridin-3-yl)benzamide
• Synonyms: 3-amino-N-(6-methoxypyridin-3-yl)benzamide

Database IDs

• MDL Number: MFCD09743003
• PubChem SID: 164322558
• PubChem CID: 16796184

CALCULATED PROPERTIES

• Acid pKa: 11.138541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.454122
• LogD (pH = 7.4): 1.4552271
• Log P: 1.4553185
• Molar Refractivity: 70.9117 cm^3
• Polarizability: 25.703375 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%