3-methoxy-4-[(methylcarbamoyl)methoxy]benzoic acid

• ChemBase ID: 262901
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: C(=O)(c1cc(c(OCC(=O)NC)cc1)OC)O
• Canonical SMILES: CNC(=O)COc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H13NO5/c1-12-10(13)6-17-8-4-3-7(11(14)15)5-9(8)16-2/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: GNWQCOSXAHXKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(methylcarbamoyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-methoxy-4-[(methylcarbamoyl)methoxy]benzoic acid
• Synonyms: 3-methoxy-4-[(methylcarbamoyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD09816318
• PubChem SID: 164318811
• PubChem CID: 20120457

CALCULATED PROPERTIES

• Acid pKa: 4.126867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1779248
• LogD (pH = 7.4): -2.8716552
• Log P: 0.21020295
• Molar Refractivity: 59.0441 cm^3
• Polarizability: 22.691696 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%