4-[(N,2-dimethylpropanamido)methyl]benzoic acid

• ChemBase ID: 279253
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(N(Cc1ccc(C(=O)O)cc1)C)C(C)C
• Canonical SMILES: CC(C(=O)N(Cc1ccc(cc1)C(=O)O)C)C
• InChI: InChI=1S/C13H17NO3/c1-9(2)12(15)14(3)8-10-4-6-11(7-5-10)13(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
• InChIKey: OZRIGBUKQICXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(N,2-dimethylpropanamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(N,2-dimethylpropanamido)methyl]benzoic acid
• Synonyms: 4-[(N,2-dimethylpropanamido)methyl]benzoic acid

Database IDs

• MDL Number: MFCD13238281
• PubChem SID: 164335163
• PubChem CID: 54595214

CALCULATED PROPERTIES

• Acid pKa: 4.0652094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59564716
• LogD (pH = 7.4): -1.0778462
• Log P: 2.0426419
• Molar Refractivity: 65.3295 cm^3
• Polarizability: 24.914682 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%