2-amino-2,2-diphenylacetic acid

• ChemBase ID: 145899
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1ccc(cc1)C(c1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccccc1)(c1ccccc1)N
• InChI: InChI=1S/C14H13NO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,15H2,(H,16,17)
• InChIKey: YBONNYNNFBAKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,2-diphenylacetic acid
• IUPAC Traditional name: aminodiphenylacetic acid
• Synonyms: 2,2-Diphenylglycine; Aminodiphenylacetic acid; 2,2-二苯基甘氨酸; 2,2-联苯基氨基乙酸

Database IDs

• CAS Number: 3060-50-2
• EC Number: 221-299-6
• MDL Number: MFCD00008048
• PubChem SID: 162240099; 24849960
• PubChem CID: 18289

CALCULATED PROPERTIES

• Acid pKa: 2.0881033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1909937
• LogD (pH = 7.4): 0.15593423
• Log P: 0.19101273
• Molar Refractivity: 65.1396 cm^3
• Polarizability: 25.635927 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247 °C (dec.)(lit.); ca 246°C dec.

Safety Information

• RTECS: MC0176000
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%
• Linear Formula: H2NC(C6H5)2CO2H

DETAILS

Sigma Aldrich - 161918

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 161918.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.