2-cyclohexaneamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 234626
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1(c(NC(=O)C2CCCCC2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C2CCCCC2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-21-13-8-11(16(19)20)12(9-14(13)22-2)17-15(18)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: XYSSUPGLCRPMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexaneamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-cyclohexaneamido-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(cyclohexylcarbonyl)amino]-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD01930126
• PubChem SID: 164290536
• PubChem CID: 607526

CALCULATED PROPERTIES

• Acid pKa: 3.6227667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4433075
• LogD (pH = 7.4): -0.018260237
• Log P: 3.3166988
• Molar Refractivity: 82.3058 cm^3
• Polarizability: 31.105297 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.509

Product Information

• Purity: 95%