2-butanamido-3,5-dichlorobenzoic acid

• ChemBase ID: 261461
• Molecular Formular: C11H11Cl2NO3
• Molecular Mass: 276.11594
• Monoisotopic Mass: 275.01159858
• SMILES: c1(c(c(cc(c1)Cl)Cl)NC(=O)CCC)C(=O)O
• Canonical SMILES: CCCC(=O)Nc1c(Cl)cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C11H11Cl2NO3/c1-2-3-9(15)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17)
• InChIKey: NAELTMHMRVREIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanamido-3,5-dichlorobenzoic acid
• IUPAC Traditional name: 2-butanamido-3,5-dichlorobenzoic acid
• Synonyms: 2-butanamido-3,5-dichlorobenzoic acid

Database IDs

• MDL Number: MFCD11104586
• PubChem SID: 164317371
• PubChem CID: 43153750

CALCULATED PROPERTIES

• Acid pKa: 3.2081268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6020771
• LogD (pH = 7.4): 0.42772833
• Log P: 3.871733
• Molar Refractivity: 67.0147 cm^3
• Polarizability: 25.123474 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%