4-[3-(1H-imidazol-1-yl)propanamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 279215
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: n1cn(cc1)CCC(=O)NC1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(NC1CCC(CC1)C(=O)O)CCn1cncc1
• InChI: InChI=1S/C13H19N3O3/c17-12(5-7-16-8-6-14-9-16)15-11-3-1-10(2-4-11)13(18)19/h6,8-11H,1-5,7H2,(H,15,17)(H,18,19)
• InChIKey: UWVFSZNTDMTKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[3-(imidazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
• Synonyms: 4-[3-(1H-imidazol-1-yl)propanamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12536716
• PubChem SID: 164335125
• PubChem CID: 54595195

CALCULATED PROPERTIES

• Acid pKa: 4.343504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58088624
• LogD (pH = 7.4): -1.2822337
• Log P: -0.6368489
• Molar Refractivity: 68.6665 cm^3
• Polarizability: 26.612537 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.397

Product Information

• Purity: 95%