6-bromo-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

• ChemBase ID: 54620
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(c2c(c(=O)cc[nH]2)cc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cc(C(=O)O)c2c(c1)c(=O)cc[nH]2
• InChI: InChI=1S/C10H6BrNO3/c11-5-3-6-8(13)1-2-12-9(6)7(4-5)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: RZDAQYJACDJDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-1,4-dihydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-oxo-1H-quinoline-8-carboxylic acid
• Synonyms: 6-Bromo-8-carboxy-1,4-dihydro-4-oxoquinoline; 6-Bromo-1,4-dihydro-4-oxoquinoline-8-carboxylic acid 95+%; 6-Bromo-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD18651770
• PubChem SID: 162059383
• PubChem CID: 53396402

CALCULATED PROPERTIES

• Acid pKa: 3.430399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31778675
• LogD (pH = 7.4): -1.0188988
• Log P: 2.3762655
• Molar Refractivity: 59.8977 cm^3
• Polarizability: 21.39438 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

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

Product Information

• Purity: >95%