3-iodoimidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 286419
• Molecular Formular: C8H5IN2O2
• Molecular Mass: 288.04197
• Monoisotopic Mass: 287.93957541
• SMILES: c12n(c(cn2)I)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1ncc2I
• InChI: InChI=1S/C8H5IN2O2/c9-6-4-10-7-5(8(12)13)2-1-3-11(6)7/h1-4H,(H,12,13)
• InChIKey: BJXADZFBNVUZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoimidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 3-iodoimidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 3-iodoimidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD22056480
• PubChem SID: 180671950
• PubChem CID: 59588464

CALCULATED PROPERTIES

• Acid pKa: 3.146081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48137903
• LogD (pH = 7.4): -1.8942424
• Log P: 0.47069722
• Molar Refractivity: 54.854 cm^3
• Polarizability: 21.09031 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%