4,5-dimethoxy-2-{[(propan-2-yl)carbamoyl]amino}benzoic acid

• ChemBase ID: 266733
• Molecular Formular: C13H18N2O5
• Molecular Mass: 282.29242
• Monoisotopic Mass: 282.12157169
• SMILES: c1(c(NC(=O)NC(C)C)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)NC(C)C
• InChI: InChI=1S/C13H18N2O5/c1-7(2)14-13(18)15-9-6-11(20-4)10(19-3)5-8(9)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
• InChIKey: BLIJVBSFGOHYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-{[(propan-2-yl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 2-[(isopropylcarbamoyl)amino]-4,5-dimethoxybenzoic acid
• Synonyms: 4,5-dimethoxy-2-{[(propan-2-yl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD01949222
• PubChem SID: 164322643
• PubChem CID: 28737773

CALCULATED PROPERTIES

• Acid pKa: 3.5960796
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.03242952
• LogD (pH = 7.4): -1.4776937
• Log P: 1.8667101
• Molar Refractivity: 73.8444 cm^3
• Polarizability: 27.48993 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%