2-amino-5-fluoro-N-(2-methoxypyridin-3-yl)benzamide

• ChemBase ID: 268748
• Molecular Formular: C13H12FN3O2
• Molecular Mass: 261.2516832
• Monoisotopic Mass: 261.09135486
• SMILES: c1(C(=O)Nc2c(nccc2)OC)c(ccc(c1)F)N
• Canonical SMILES: COc1ncccc1NC(=O)c1cc(F)ccc1N
• InChI: InChI=1S/C13H12FN3O2/c1-19-13-11(3-2-6-16-13)17-12(18)9-7-8(14)4-5-10(9)15/h2-7H,15H2,1H3,(H,17,18)
• InChIKey: IELBUWZPTXEAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12703466
• PubChem SID: 164324658
• PubChem CID: 43708859

CALCULATED PROPERTIES

• Acid pKa: 10.246259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.247621
• LogD (pH = 7.4): 2.2474146
• Log P: 2.2480204
• Molar Refractivity: 71.1281 cm^3
• Polarizability: 25.417881 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%