3-[(2-hydroxy-4-methylphenyl)formamido]propanoic acid

• ChemBase ID: 268121
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)NCCC(=O)O)c(cc(cc1)C)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C11H13NO4/c1-7-2-3-8(9(13)6-7)11(16)12-5-4-10(14)15/h2-3,6,13H,4-5H2,1H3,(H,12,16)(H,14,15)
• InChIKey: IJMKWUWHMJMDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxy-4-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxy-4-methylphenyl)formamido]propanoic acid
• Synonyms: 3-[(2-hydroxy-4-methylphenyl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD09931846
• PubChem SID: 164324031
• PubChem CID: 24693438

CALCULATED PROPERTIES

• Acid pKa: 3.7347507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14350009
• LogD (pH = 7.4): -1.720272
• Log P: 1.6224142
• Molar Refractivity: 57.8392 cm^3
• Polarizability: 21.644485 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%