2-(3-methylbutanamido)benzoic acid

• ChemBase ID: 254160
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(NC(=O)CC(C)C)cccc1)C(=O)O
• Canonical SMILES: CC(CC(=O)Nc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)7-11(14)13-10-6-4-3-5-9(10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: DTQUMXBRQRHDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 2-(3-methylbutanamido)benzoic acid
• Synonyms: 2-[(3-methylbutanoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00447963
• PubChem SID: 164310070
• PubChem CID: 831262

CALCULATED PROPERTIES

• Acid pKa: 3.5604458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0171696
• LogD (pH = 7.4): -0.40577447
• Log P: 2.9506626
• Molar Refractivity: 61.9537 cm^3
• Polarizability: 23.072355 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.285

Product Information

• Purity: 95%