2-amino-2-phenylacetic acid

• ChemBase ID: 69708
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C(c1ccccc1)N)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-phenylacetic acid
• IUPAC Traditional name: (+/-)-α-phenylglycine
• Synonyms: DL-α-Phenylglycine; (±)-α-Aminophenylacetic acid; DL-α-Phenylglycine; 2-Phenylglycine; 2-amino-2-phenylacetic acid; DL-Alpha-Phenylglycine; DL-α-Aminophenylacetic acid; 2-Phenylglycine; DL-α-PHENYLGLYCINE; (+/-)-alpha-Aminophenylacetic acid; H-DL-Phg-OH; DL-2-Phenylglycine; DL-α-苯基甘氨酸; (±)-α-氨基苯基乙酸; DL-α-苯基甘氨酸; 2-苯基甘氨酸; DL-1-苯基甘氨酸

Database IDs

• CAS Number: 2835-06-5; 2835/6/5
• EC Number: 220-608-1
• MDL Number: MFCD00064402
• Beilstein Number: 3197862
• Merck Index: 147291
• PubChem SID: 162035433; 24898337
• PubChem CID: 3866

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: 16.044256 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (subl.)(lit.); ca 290°C subl.
• Hydrophobicity(logP): -1.695

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: C6H5CH(NH2)COOH

DETAILS

MP Biomedicals - 02151833

Crystalline

Sigma Aldrich - P25507

Packaging
10, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P25507.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.