5-chloro-4-(2-chloroacetamido)-2-methoxybenzoic acid

• ChemBase ID: 251871
• Molecular Formular: C10H9Cl2NO4
• Molecular Mass: 278.08876
• Monoisotopic Mass: 276.99086313
• SMILES: c1(c(cc(NC(=O)CCl)c(c1)Cl)OC)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1cc(OC)c(cc1Cl)C(=O)O
• InChI: InChI=1S/C10H9Cl2NO4/c1-17-8-3-7(13-9(14)4-11)6(12)2-5(8)10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: DGGCJLVOIUZFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(2-chloroacetamido)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-4-(2-chloroacetamido)-2-methoxybenzoic acid
• Synonyms: 5-chloro-4-[(chloroacetyl)amino]-2-methoxybenzoic acid

Database IDs

• CAS Number: 57645-26-8
• MDL Number: MFCD02580946
• PubChem SID: 164307781
• PubChem CID: 22748873

CALCULATED PROPERTIES

• Acid pKa: 3.6352293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0091050295
• LogD (pH = 7.4): -1.4781692
• Log P: 1.8522563
• Molar Refractivity: 64.1984 cm^3
• Polarizability: 24.007128 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%