2-[(3,5-dimethylphenyl)formamido]acetic acid

• ChemBase ID: 228330
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(cc(c1)C)C)NCC(=O)O
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)NCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-7-3-8(2)5-9(4-7)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: GXECYTYPWZCYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethylphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,5-dimethylphenyl)formamido]acetic acid
• Synonyms: (3,5-Dimethyl-benzoylamino)-acetic acid

Database IDs

• CAS Number: 23082-14-6
• MDL Number: MFCD00503599
• PubChem SID: 164284240
• PubChem CID: 152465

CALCULATED PROPERTIES

• Acid pKa: 3.875498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07694389
• LogD (pH = 7.4): -1.6736953
• Log P: 1.5523883
• Molar Refractivity: 56.2001 cm^3
• Polarizability: 20.917011 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%