1,6-naphthyridine-5-carboxylic acid

• ChemBase ID: 61490
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1ccc2c(n1)ccnc2C(=O)O
• Canonical SMILES: OC(=O)c1nccc2c1cccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-6-2-1-4-10-7(6)3-5-11-8/h1-5H,(H,12,13)
• InChIKey: GZZARNGHJBDZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridine-5-carboxylic acid
• IUPAC Traditional name: 1,6-naphthyridine-5-carboxylic acid
• Synonyms: 1,6-Naphthyridine-5-carboxylic acid; [1,6]Naphthyridine-5-carboxylic acid

Database IDs

• CAS Number: 74048-24-1
• MDL Number: MFCD06762718
• PubChem SID: 162027231
• PubChem CID: 12549437

CALCULATED PROPERTIES

• Acid pKa: 0.41464356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0280776
• LogD (pH = 7.4): -2.3928363
• Log P: -0.3460761
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.378946 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%