1,7-naphthyridine-2-carboxylic acid

• ChemBase ID: 815674
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1c(nc2cnccc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)cncc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-2-1-6-3-4-10-5-8(6)11-7/h1-5H,(H,12,13)
• InChIKey: NKZWGRNUQFUDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 1,7-naphthyridine-2-carboxylic acid
• Synonyms: 1,7-naphthyridine-2-carboxylic acid

Database IDs

• CAS Number: 316155-87-0

CALCULATED PROPERTIES

• Acid pKa: 3.8772998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91269964
• LogD (pH = 7.4): -2.3753202
• Log P: 0.3262798
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.376957 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%