2-methyl-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 10189
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1ccc2c(c1)cc(c(n2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cnccc2nc1C
• InChI: InChI=1S/C10H8N2O2/c1-6-8(10(13)14)4-7-5-11-3-2-9(7)12-6/h2-5H,1H3,(H,13,14)
• InChIKey: QPJMZENOEJWDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,6-naphthyridine-3-carboxylic acid
• Synonyms: 2-Methyl-1,6-naphthyridine-3-carboxylic acid; 3-Carboxy-2-methyl-1,6-naphthyridine; 2-Methyl-1,6-diazanaphthalene-3-carboxylic acid

Database IDs

• CAS Number: 387350-63-2
• MDL Number: MFCD00202955
• PubChem SID: 160973496
• PubChem CID: 2736907

CALCULATED PROPERTIES

• Acid pKa: 3.4712887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1728497
• LogD (pH = 7.4): -2.6250236
• Log P: -0.19987573
• Molar Refractivity: 49.6701 cm^3
• Polarizability: 20.133432 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-269°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false