8-amino-1,7-naphthyridine-6-carboxylic acid

• ChemBase ID: 113994
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1c(c2c(cc1C(=O)O)cccn2)N
• Canonical SMILES: Nc1nc(cc2c1nccc2)C(=O)O
• InChI: InChI=1S/C9H7N3O2/c10-8-7-5(2-1-3-11-7)4-6(12-8)9(13)14/h1-4H,(H2,10,12)(H,13,14)
• InChIKey: WODLSHYFXCFJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,7-naphthyridine-6-carboxylic acid
• IUPAC Traditional name: 8-amino-1,7-naphthyridine-6-carboxylic acid
• Synonyms: 8-Amino-1,7-naphthyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09863861
• PubChem SID: 162098932
• PubChem CID: 42281367

CALCULATED PROPERTIES

• Acid pKa: 2.4297335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8134587
• LogD (pH = 7.4): -2.1695538
• Log P: -0.6309204
• Molar Refractivity: 49.7205 cm^3
• Polarizability: 19.522484 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.47753

Product Information

• Purity: 95+%