2-cyclopropaneamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 234652
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c1(c(NC(=O)C2CC2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C2CC2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-18-10-5-8(13(16)17)9(6-11(10)19-2)14-12(15)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: JXGBRFGCGDKCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03081977
• PubChem SID: 164290562
• PubChem CID: 804602

CALCULATED PROPERTIES

• Acid pKa: 3.622766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10960144
• LogD (pH = 7.4): -1.3519663
• Log P: 1.9829928
• Molar Refractivity: 68.5028 cm^3
• Polarizability: 25.621084 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%