(2R)-2-amino-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 809091
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)[C@H](C(=O)O)N
• InChI: InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m1/s1
• InChIKey: GXUAKXUIILGDKW-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (R)-amino(4-methoxyphenyl)acetic acid
• Synonyms: (2R)-2-AMINO-2-(4-METHOXYPHENYL)ACETIC ACID

Database IDs

• CAS Number: 24593-49-5

CALCULATED PROPERTIES

• Polarizability: 18.578379 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.8469644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6307771
• LogD (pH = 7.4): -1.6451279
• Log P: -1.6308222
• Molar Refractivity: 46.8245 cm^3

PROPERTIES

Product Information

• Purity: 98%