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

• ChemBase ID: 113997
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n1c(c2c(cc1C(=O)O)cccn2)Cl
• Canonical SMILES: OC(=O)c1cc2cccnc2c(n1)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-8-7-5(2-1-3-11-7)4-6(12-8)9(13)14/h1-4H,(H,13,14)
• InChIKey: YLISLRCKZWMAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,7-naphthyridine-6-carboxylic acid
• IUPAC Traditional name: 8-chloro-1,7-naphthyridine-6-carboxylic acid
• Synonyms: 8-Chloro-1,7-naphthyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09863864
• PubChem SID: 162098976
• PubChem CID: 42281371

CALCULATED PROPERTIES

• Acid pKa: 3.545232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17243873
• LogD (pH = 7.4): -1.5821929
• Log P: 1.6543577
• Molar Refractivity: 50.5727 cm^3
• Polarizability: 20.362558 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.74153

Product Information

• Purity: 95+%