4-(carbamoylmethoxy)-3-chloro-5-methoxybenzoic acid

• ChemBase ID: 252718
• Molecular Formular: C10H10ClNO5
• Molecular Mass: 259.6431
• Monoisotopic Mass: 259.02475011
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(cc(c1OCC(=O)N)Cl)C(=O)O
• InChI: InChI=1S/C10H10ClNO5/c1-16-7-3-5(10(14)15)2-6(11)9(7)17-4-8(12)13/h2-3H,4H2,1H3,(H2,12,13)(H,14,15)
• InChIKey: HUTQUCJPTHQNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691121
• PubChem SID: 164308628
• PubChem CID: 16227398

CALCULATED PROPERTIES

• Acid pKa: 3.9635894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9538973
• LogD (pH = 7.4): -2.5890086
• Log P: 0.5905716
• Molar Refractivity: 58.9522 cm^3
• Polarizability: 22.856804 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%