2-[(3,4-dimethylphenyl)formamido]acetic acid

• ChemBase ID: 231114
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(c(cc1)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: ZDHXVMSVUHHHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethylphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,4-dimethylphenyl)formamido]acetic acid
• Synonyms: (3,4-Dimethyl-benzoylamino)-acetic acid

Database IDs

• CAS Number: 23082-12-4
• MDL Number: MFCD00191414
• PubChem SID: 164287024
• PubChem CID: 152464

CALCULATED PROPERTIES

• Acid pKa: 3.8734806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07888498
• LogD (pH = 7.4): -1.6747056
• Log P: 1.5523883
• Molar Refractivity: 56.2001 cm^3
• Polarizability: 20.91686 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%