2-chloro-5-(3,3-dimethylbutanamido)benzoic acid

• ChemBase ID: 283045
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)CC(C)(C)C)Cl
• Canonical SMILES: O=C(CC(C)(C)C)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H16ClNO3/c1-13(2,3)7-11(16)15-8-4-5-10(14)9(6-8)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: BWQMJNZRJJUODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(3,3-dimethylbutanamido)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(3,3-dimethylbutanamido)benzoic acid
• Synonyms: 2-chloro-5-(3,3-dimethylbutanamido)benzoic acid

Database IDs

• MDL Number: MFCD12516215
• PubChem SID: 180668576
• PubChem CID: 54595594

CALCULATED PROPERTIES

• Acid pKa: 2.9058926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65722555
• LogD (pH = 7.4): -0.27999824
• Log P: 3.2047546
• Molar Refractivity: 71.2336 cm^3
• Polarizability: 26.832603 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.287

Product Information

• Purity: 95%