2-amino-2-(2-methylphenyl)acetic acid

• ChemBase ID: 117999
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(c1c(C)cccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccccc1C)N
• InChI: InChI=1S/C9H11NO2/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
• InChIKey: FLYIRERUSAMCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-methylphenyl)acetic acid
• IUPAC Traditional name: amino(2-methylphenyl)acetic acid
• Synonyms: 2-AMINO-2-(2-METHYLPHENYL)ACETIC ACID; amino(2-methylphenyl)acetic acid

Database IDs

• CAS Number: 129592-98-9
• MDL Number: MFCD02662421
• PubChem SID: 162091177
• PubChem CID: 2772353

CALCULATED PROPERTIES

• Acid pKa: 2.3686752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9581237
• LogD (pH = 7.4): -0.97175
• Log P: -0.958331
• Molar Refractivity: 45.4025 cm^3
• Polarizability: 17.80718 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.31473

Product Information

• Purity: 95+%; 98%