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

• ChemBase ID: 809016
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [C@H](C(=O)O)(c1c(cccc1)C)N
• Canonical SMILES: OC(=O)[C@@H](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)/t8-/m1/s1
• InChIKey: FLYIRERUSAMCDQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188004-26-4

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

Product Information

• Purity: 98%