1,5-naphthyridine-2-carboxylic acid

• ChemBase ID: 15528
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1c(ccc2ncccc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)cccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-4-3-6-7(11-8)2-1-5-10-6/h1-5H,(H,12,13)
• InChIKey: XCFUFRWRMISKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 1,5-naphthyridine-2-carboxylic acid
• Synonyms: 1,5-Naphthyridine-2-carboxylic acid

Database IDs

• CAS Number: 49850-62-6
• MDL Number: MFCD06801138
• PubChem SID: 160978835
• PubChem CID: 12426408

CALCULATED PROPERTIES

• Acid pKa: 3.6575022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55114853
• LogD (pH = 7.4): -1.9996631
• Log P: 1.0929486
• Molar Refractivity: 44.3346 cm^3
• Polarizability: 18.378456 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%