2-methyl-5-oxo-6-(propan-2-yl)-5,6-dihydro-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 61066
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(=O)c2c(nc(c(c2)C(=O)O)C)ccn1C(C)C
• Canonical SMILES: OC(=O)c1cc2c(nc1C)ccn(c2=O)C(C)C
• InChI: InChI=1S/C13H14N2O3/c1-7(2)15-5-4-11-10(12(15)16)6-9(13(17)18)8(3)14-11/h4-7H,1-3H3,(H,17,18)
• InChIKey: HJUVHUFFUCPNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-6-(propan-2-yl)-5,6-dihydro-1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylic acid
• Synonyms: 6-Isopropyl-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD17430306
• PubChem SID: 162026807
• PubChem CID: 50878126

CALCULATED PROPERTIES

• Acid pKa: 3.7855465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8248981
• LogD (pH = 7.4): -2.2350173
• Log P: 0.73493207
• Molar Refractivity: 66.7436 cm^3
• Polarizability: 24.710247 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false