2-[(triphenylmethyl)amino]acetic acid

• ChemBase ID: 148731
• Molecular Formular: C21H19NO2
• Molecular Mass: 317.38106
• Monoisotopic Mass: 317.14157885
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19NO2/c23-20(24)16-22-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,22H,16H2,(H,23,24)
• InChIKey: XUXRXWLKUYPGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(triphenylmethyl)amino]acetic acid
• IUPAC Traditional name: [(triphenylmethyl)amino]acetic acid
• Synonyms: N-(Triphenylmethyl)glycine; N-Tritylglycine; Trt-Gly-OH; Trityl-glycine; N-(三苯甲基)甘氨酸

Database IDs

• CAS Number: 5893-05-0
• MDL Number: MFCD00004276
• Beilstein Number: 1998718
• PubChem SID: 162242906; 24858195
• PubChem CID: 248898

CALCULATED PROPERTIES

• Acid pKa: 2.0126476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9780053
• LogD (pH = 7.4): 1.954476
• Log P: 1.9779638
• Molar Refractivity: 95.8282 cm^3
• Polarizability: 37.101994 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (C6H5)3CNHCH2CO2H

DETAILS

Sigma Aldrich - 301515

Packaging
10, 50 g in glass bottle
Application
N-protected glycine for the preparation of peptides.1,2