2-{[(2-methylphenyl)methyl]amino}acetic acid

• ChemBase ID: 265144
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(O)CNCc1c(C)cccc1
• Canonical SMILES: OC(=O)CNCc1ccccc1C
• InChI: InChI=1S/C10H13NO2/c1-8-4-2-3-5-9(8)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: FSHQMEULJGMJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methylphenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(2-methylphenyl)methyl]amino}acetic acid
• Synonyms: 2-{[(2-methylphenyl)methyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08445228
• PubChem SID: 164321054
• PubChem CID: 13236059

CALCULATED PROPERTIES

• Acid pKa: 2.1761577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94790566
• LogD (pH = 7.4): -0.94929606
• Log P: -0.94783175
• Molar Refractivity: 50.4318 cm^3
• Polarizability: 19.649118 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.107

Product Information

• Purity: 95%