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

• ChemBase ID: 231193
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCNc1c(C)cccc1)O
• Canonical SMILES: OC(=O)CCNc1ccccc1C
• InChI: InChI=1S/C10H13NO2/c1-8-4-2-3-5-9(8)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: HCXWJUKTMCSHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-methylphenyl)amino]propanoic acid
• Synonyms: 3-o-Tolylamino-propionic acid

Database IDs

• CAS Number: 23947-32-2
• MDL Number: MFCD03988756
• PubChem SID: 164287103
• PubChem CID: 2435377

CALCULATED PROPERTIES

• Acid pKa: 4.3530145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9019006
• LogD (pH = 7.4): -0.7716102
• Log P: 1.1144828
• Molar Refractivity: 52.077 cm^3
• Polarizability: 19.270077 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%