1,5-naphthyridine-3-carboxylic acid

• ChemBase ID: 54484
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1c(cc2c(n1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)6-4-8-7(11-5-6)2-1-3-10-8/h1-5H,(H,12,13)
• InChIKey: BWIFRKKQXKCKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1,5-naphthyridine-3-carboxylic acid
• Synonyms: 1,5-Naphthyridine-3-carboxylic acid; 1,5-Naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 90418-64-7
• MDL Number: MFCD13179643
• PubChem SID: 162059247
• PubChem CID: 18663323

CALCULATED PROPERTIES

• Acid pKa: 3.6894295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8543308
• LogD (pH = 7.4): -2.353838
• Log P: 0.9566613
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.373114 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.99653

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

Sigma Aldrich - ADE000868

Other Notes
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