6-iodo-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 45062
• Molecular Formular: C11H8INO3
• Molecular Mass: 329.09059
• Monoisotopic Mass: 328.95489112
• SMILES: c1(c(=O)c2c([nH]c1)c(cc(c2)I)C)C(=O)O
• Canonical SMILES: Ic1cc(C)c2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C11H8INO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: UFLXLWRIYLRXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-iodo-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 6-Iodo-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; 1,4-Dihydro-6-iodo-8-methyl-4-oxoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 773865-48-8
• MDL Number: MFCD06009652
• PubChem SID: 162049825
• PubChem CID: 735368

CALCULATED PROPERTIES

• Acid pKa: 5.196842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5059817
• LogD (pH = 7.4): 1.056224
• Log P: 2.979539
• Molar Refractivity: 69.4967 cm^3
• Polarizability: 25.513685 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 (dec) °C; 299°(dec)

Safety Information

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

Product Information

• Purity: >95%