3-[(2-methoxy-5-methylphenyl)amino]propanoic acid

• ChemBase ID: 263721
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(ccc(c1)C)OC)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1NCCC(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-8-3-4-10(15-2)9(7-8)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: PQMZFTXBFKYCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxy-5-methylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-methoxy-5-methylphenyl)amino]propanoic acid
• Synonyms: 3-[(2-methoxy-5-methylphenyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD11186115
• PubChem SID: 164319631
• PubChem CID: 28897450

CALCULATED PROPERTIES

• Acid pKa: 3.6342428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06811322
• LogD (pH = 7.4): -1.1300315
• Log P: 0.12659518
• Molar Refractivity: 58.5402 cm^3
• Polarizability: 21.803871 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%