4-(carbamoylmethoxy)-3-methoxybenzoic acid

• ChemBase ID: 250298
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: C(=O)(c1cc(c(OCC(=O)N)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C(=O)O
• InChI: InChI=1S/C10H11NO5/c1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12/h2-4H,5H2,1H3,(H2,11,12)(H,13,14)
• InChIKey: STZBKCNMBXLARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05039647
• PubChem SID: 164306208
• PubChem CID: 913385

CALCULATED PROPERTIES

• Acid pKa: 4.1268787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4015898
• LogD (pH = 7.4): -3.0953236
• Log P: -0.013473113
• Molar Refractivity: 54.1474 cm^3
• Polarizability: 20.871565 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%