6-bromo-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 806511
• Molecular Formular: C9H7BrN2O3
• Molecular Mass: 271.06748
• Monoisotopic Mass: 269.96400409
• SMILES: C1(C(=O)Nc2ncc(cc2C1)Br)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2cc(Br)cnc2NC1=O
• InChI: InChI=1S/C9H7BrN2O3/c10-5-1-4-2-6(9(14)15)8(13)12-7(4)11-3-5/h1,3,6H,2H2,(H,14,15)(H,11,12,13)
• InChIKey: WRASSJUTKYSGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 6-BROMO-2-OXO-1,2,3,4-TETRAHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6236389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4160649
• LogD (pH = 7.4): -2.110203
• Log P: 1.2459261
• Molar Refractivity: 56.257 cm^3
• Polarizability: 20.899918 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%