3-[(2-methylphenyl)formamido]propanoic acid

• ChemBase ID: 250321
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1c(C)cccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccccc1C
• InChI: InChI=1S/C11H13NO3/c1-8-4-2-3-5-9(8)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: VIRTZKQVLFLGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-methylphenyl)formamido]propanoic acid
• Synonyms: 3-[(2-methylbenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD03011463
• PubChem SID: 164306231
• PubChem CID: 7130916

CALCULATED PROPERTIES

• Acid pKa: 4.260205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014089406
• LogD (pH = 7.4): -1.7156302
• Log P: 1.2759796
• Molar Refractivity: 55.8583 cm^3
• Polarizability: 20.992113 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%