4-amino-1-methyl-5H-chromeno[3,4-c]pyridin-5-one

• ChemBase ID: 311847
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c12c(=O)oc3c(c1c(cnc2N)C)cccc3
• Canonical SMILES: Cc1cnc(c2c1c1ccccc1oc2=O)N
• InChI: InChI=1S/C13H10N2O2/c1-7-6-15-12(14)11-10(7)8-4-2-3-5-9(8)17-13(11)16/h2-6H,1H3,(H2,14,15)
• InChIKey: VZLKYPOYSSGXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-5H-chromeno[3,4-c]pyridin-5-one
• IUPAC Traditional name: 4-amino-1-methylchromeno[3,4-c]pyridin-5-one
• Synonyms: 4-amino-1-methyl-5H-chromeno[3,4-c]pyridin-5-one

Database IDs

• CAS Number: 32644-30-7
• MDL Number: MFCD01995887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.342852
• LogD (pH = 7.4): 2.6311822
• Log P: 2.636608
• Molar Refractivity: 64.8373 cm^3
• Polarizability: 25.120178 Å^3
• Polar Surface Area: 65.21 Å^2