2-methyl-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 10185
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cnc2c(c1)cc(c(n2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C10H8N2O2/c1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h2-5H,1H3,(H,13,14)
• InChIKey: STQOBEMCYUGNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 3-Carboxy-2-methyl-1,8-naphthyridine; 1,8-Diaza-2-methylnaphthalene-3-carboxylic acid; 2-Methyl-1,8-naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 387350-60-9
• MDL Number: MFCD00202882
• PubChem SID: 160973492
• PubChem CID: 2736908

CALCULATED PROPERTIES

• Acid pKa: 3.5274904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.938618
• LogD (pH = 7.4): -2.3399901
• Log P: 1.0271857
• Molar Refractivity: 51.2429 cm^3
• Polarizability: 19.473137 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false