2-chloro-5-(3-methylbutanamido)benzoic acid

• ChemBase ID: 279295
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)CC(C)C)Cl
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C12H14ClNO3/c1-7(2)5-11(15)14-8-3-4-10(13)9(6-8)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: NBCLUGXQCNNVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12651586
• PubChem SID: 164335205
• PubChem CID: 28665983

CALCULATED PROPERTIES

• Acid pKa: 2.9058955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3571811
• LogD (pH = 7.4): -0.58004504
• Log P: 2.9047074
• Molar Refractivity: 66.7585 cm^3
• Polarizability: 25.003347 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%