3-[(2,6-dimethylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 113134
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(NC(=O)CCC(=O)O)c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: ANORGLROOXVGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,6-dimethylphenyl)carbamoyl]propanoic acid
• Synonyms: N-(2,6-Dimethyl-phenyl)-succinamic acid; 4-((2,6-dimethylphenyl)amino)-4-oxobutanoic acid

Database IDs

• CAS Number: 24245-01-0
• MDL Number: MFCD00020524
• PubChem SID: 162097620
• PubChem CID: 338260

CALCULATED PROPERTIES

• Acid pKa: 4.515889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0369246
• LogD (pH = 7.4): -0.733427
• Log P: 2.0626616
• Molar Refractivity: 61.8967 cm^3
• Polarizability: 22.950596 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.344

Product Information

• Purity: 95+%