1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 274722
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(=O)c2c(n(c1)C)nc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)n(C)cc(c2=O)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-6-3-4-7-9(14)8(11(15)16)5-13(2)10(7)12-6/h3-5H,1-2H3,(H,15,16)
• InChIKey: FIQGPIHRUIEFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18838960
• PubChem SID: 164330632
• PubChem CID: 20378754

CALCULATED PROPERTIES

• Acid pKa: 5.8532825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6348438
• LogD (pH = 7.4): -0.71536946
• Log P: 0.6259867
• Molar Refractivity: 58.0759 cm^3
• Polarizability: 21.191708 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%