2-(carbamoylmethoxy)benzoic acid

• ChemBase ID: 250861
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)O)c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C9H9NO4/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
• InChIKey: UKHQVRKUAZGYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylmethoxy)benzoic acid
• IUPAC Traditional name: 2-(carbamoylmethoxy)benzoic acid
• Synonyms: 2-(2-amino-2-oxoethoxy)benzoic acid

Database IDs

• CAS Number: 56424-81-8
• MDL Number: MFCD04508187
• PubChem SID: 164306771
• PubChem CID: 967324

CALCULATED PROPERTIES

• Acid pKa: 3.7025585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.652137
• LogD (pH = 7.4): -3.1602428
• Log P: 0.14419815
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.315231 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.088

Product Information

• Purity: 95%