6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 45063
• Molecular Formular: C10H6INO3
• Molecular Mass: 315.06401
• Monoisotopic Mass: 314.93924106
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)I)C(=O)O
• Canonical SMILES: Ic1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C10H6INO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: MPPGVYGQCYVNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 6-Iodo-4-oxo-1,4-dihydro-3-quinoline-carboxylic acid; 6-iodo-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; 3-Carboxy-1,4-dihydro-6-iodo-4-oxoquinoline; 1,4-Dihydro-6-iodo-4-oxoquinoline-3-carboxylic acid; 6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 302949-02-6
• MDL Number: MFCD01912285
• PubChem SID: 162049826
• PubChem CID: 719683

CALCULATED PROPERTIES

• Acid pKa: 5.0621696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8982366
• LogD (pH = 7.4): 0.41158667
• Log P: 2.4661176
• Molar Refractivity: 64.4555 cm^3
• Polarizability: 23.786184 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C; 295 (dec) °C; 295°(Dec)
• Hydrophobicity(logP): 2.318

Safety Information

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

Product Information

• Purity: >95%; 95%