2-amino-2-(2H5)phenylacetic acid

• ChemBase ID: 176569
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(N)(c1ccccc1)C(=O)O
• Canonical SMILES: NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
• InChIKey: ZGUNAGUHMKGQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(^2H₅)phenylacetic acid
• IUPAC Traditional name: amino(^2H₅)phenylacetic acid
• Synonyms: (RS)-α-Amino-benzeneacetic-d5 Acid; D,L-2-Phenyl-glycine-d5; (+/-)-Phenylglycine-d5; (2RS)-Amino-2-phenylethanoic-d5 Acid; D,L-2-Phenylglycine-d5

Database IDs

• CAS Number: 358731-96-1
• PubChem SID: 164232479
• PubChem CID: 71751619

CALCULATED PROPERTIES

• Acid pKa: 2.2288363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4721358
• LogD (pH = 7.4): -1.4860865
• Log P: -1.4724004
• Molar Refractivity: 40.3613 cm^3
• Polarizability: 16.066437 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - P327122

Labelled racemic Phenylglycine

REFERENCES

• Bhushan, R., et al.: Anal. Bioanal. Chem., 394, 1697 (2009)
• Kahlon, D., et al.: J. Med. Chem., 52, 1302 (2009)