1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 61507
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(C(=O)O)cc2c(nc1)ccnc2
• Canonical SMILES: OC(=O)c1cnc2c(c1)cncc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-3-6-4-10-2-1-8(6)11-5-7/h1-5H,(H,12,13)
• InChIKey: DTQIBVJDCJZFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1,6-naphthyridine-3-carboxylic acid
• Synonyms: 1,6-Naphthyridine-3-carboxylic acid; 3-Carboxy-1,6-naphthyridine

Database IDs

• CAS Number: 1017793-59-7
• MDL Number: MFCD07366468
• PubChem SID: 162027248
• PubChem CID: 19816513

CALCULATED PROPERTIES

• Acid pKa: 3.5692782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1664293
• LogD (pH = 7.4): -2.6997094
• Log P: -0.18229209
• Molar Refractivity: 45.0786 cm^3
• Polarizability: 18.369947 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193°C

Safety Information

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