4,5-dimethoxy-2-(2-methylcyclopropaneamido)benzoic acid

• ChemBase ID: 234801
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: c1(c(NC(=O)C2CC2C)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)C1CC1C
• InChI: InChI=1S/C14H17NO5/c1-7-4-8(7)13(16)15-10-6-12(20-3)11(19-2)5-9(10)14(17)18/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: PVUIECQNIKMIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(2-methylcyclopropaneamido)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(2-methylcyclopropaneamido)benzoic acid
• Synonyms: 4,5-dimethoxy-2-{[(2-methylcyclopropyl)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06337032
• PubChem SID: 164290711
• PubChem CID: 5005979

CALCULATED PROPERTIES

• Acid pKa: 3.6227345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3965901
• LogD (pH = 7.4): -1.0649586
• Log P: 2.270012
• Molar Refractivity: 73.0514 cm^3
• Polarizability: 27.447104 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%