3-(carbamoylmethoxy)benzoic acid

• ChemBase ID: 254834
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1cc(OCC(=O)N)ccc1)O
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
• InChIKey: IEVCYNDPZXZQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869942-82-5
• MDL Number: MFCD04580891
• PubChem SID: 164310744
• PubChem CID: 961591

CALCULATED PROPERTIES

• Acid pKa: 3.836218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5230249
• LogD (pH = 7.4): -3.1011763
• Log P: 0.14419815
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.313128 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.518

Product Information

• Purity: 95%