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

• ChemBase ID: 124403
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(C(=O)Nc2cnccc2)c(ccc(c1)N)OC
• Canonical SMILES: COc1ccc(cc1C(=O)Nc1cccnc1)N
• InChI: InChI=1S/C13H13N3O2/c1-18-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-15-8-10/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: RIEXTPKPELUDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxy-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 5-amino-2-methoxy-N-(pyridin-3-yl)benzamide
• Synonyms: 5-amino-2-methoxy-N-(pyridin-3-yl)benzamide

Database IDs

• PubChem SID: 162218756
• PubChem CID: 50852813

CALCULATED PROPERTIES

• Acid pKa: 10.795356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8240396
• LogD (pH = 7.4): 0.8598131
• Log P: 0.860861
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 25.700508 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true