6-bromo-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 114005
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: c1(C(=O)O)cc2c(nc1)ncc(c2)Br
• Canonical SMILES: OC(=O)c1cc2cc(Br)cnc2nc1
• InChI: InChI=1S/C9H5BrN2O2/c10-7-2-5-1-6(9(13)14)3-11-8(5)12-4-7/h1-4H,(H,13,14)
• InChIKey: LZDVTLHSUAKOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 6-bromo-1,8-naphthyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652617
• PubChem SID: 162100538
• PubChem CID: 33675804

CALCULATED PROPERTIES

• Acid pKa: 3.7044134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12998135
• LogD (pH = 7.4): -1.6391245
• Log P: 1.6645682
• Molar Refractivity: 54.2742 cm^3
• Polarizability: 20.624397 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.635

Product Information

• Purity: 95+%