1-(2-{imidazo[1,2-a]pyridin-2-yl}acetamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 243596
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c2n(cc1CC(=O)NC1(C(=O)O)CCCCC1)cccc2
• Canonical SMILES: O=C(NC1(CCCCC1)C(=O)O)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H19N3O3/c20-14(18-16(15(21)22)7-3-1-4-8-16)10-12-11-19-9-5-2-6-13(19)17-12/h2,5-6,9,11H,1,3-4,7-8,10H2,(H,18,20)(H,21,22)
• InChIKey: XKQGUVABINRSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[1,2-a]pyridin-2-yl}acetamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-{imidazo[1,2-a]pyridin-2-yl}acetamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-{imidazo[1,2-a]pyridin-2-yl}acetamido)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22578713
• PubChem SID: 164299506
• PubChem CID: 71757293

CALCULATED PROPERTIES

• Acid pKa: 3.665143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07321719
• LogD (pH = 7.4): -1.2148241
• Log P: -1.7024732E-4
• Molar Refractivity: 80.7295 cm^3
• Polarizability: 30.883123 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%