4-(carbamoylmethoxy)-3,5-dimethoxybenzoic acid

• ChemBase ID: 250651
• Molecular Formular: C11H13NO6
• Molecular Mass: 255.22402
• Monoisotopic Mass: 255.07428714
• SMILES: c1(c(cc(C(=O)O)cc1OC)OC)OCC(=O)N
• Canonical SMILES: COc1cc(cc(c1OCC(=O)N)OC)C(=O)O
• InChI: InChI=1S/C11H13NO6/c1-16-7-3-6(11(14)15)4-8(17-2)10(7)18-5-9(12)13/h3-4H,5H2,1-2H3,(H2,12,13)(H,14,15)
• InChIKey: KRKRRTKSQZEMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethoxy)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-(carbamoylmethoxy)-3,5-dimethoxybenzoic acid
• Synonyms: 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD07355836
• PubChem SID: 164306561
• PubChem CID: 7131328

CALCULATED PROPERTIES

• Acid pKa: 3.9031503
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7738032
• LogD (pH = 7.4): -3.383105
• Log P: -0.17114438
• Molar Refractivity: 60.6106 cm^3
• Polarizability: 23.432665 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%