methyl 6-[(cyclopropylformamido)methyl]-2-methylpyridine-3-carboxylate

• ChemBase ID: 248022
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(c(nc(CNC(=O)C2CC2)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1C)CNC(=O)C1CC1
• InChI: InChI=1S/C13H16N2O3/c1-8-11(13(17)18-2)6-5-10(15-8)7-14-12(16)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3,(H,14,16)
• InChIKey: CKIWJAIJOOHLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(cyclopropylformamido)methyl]-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(cyclopropylformamido)methyl]-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-[(cyclopropylformamido)methyl]-2-methylpyridine-3-carboxylate

Database IDs

• PubChem SID: 164303932
• PubChem CID: 71758364

CALCULATED PROPERTIES

• Acid pKa: 14.777025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6936865
• LogD (pH = 7.4): 0.6962706
• Log P: 0.69630367
• Molar Refractivity: 65.3121 cm^3
• Polarizability: 25.335018 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.658

Product Information

• Purity: 95%