2-cyclopentaneamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 234799
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1(c(NC(=O)C2CCCC2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)C1CCCC1
• InChI: InChI=1S/C15H19NO5/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)9-5-3-4-6-9/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: LBJIHHNUZIMTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337031
• PubChem SID: 164290709
• PubChem CID: 2120308

CALCULATED PROPERTIES

• Acid pKa: 3.6227663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9987388
• LogD (pH = 7.4): -0.4628289
• Log P: 2.8721302
• Molar Refractivity: 77.7048 cm^3
• Polarizability: 29.27528 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%