tert-butyl 2-[(diphenylmethylidene)amino]acetate

• ChemBase ID: 69352
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(C/N=C(\c1ccccc1)/c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C/N=C(\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
• InChIKey: YSHDPXQDVKNPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(diphenylmethylidene)amino]acetate
• IUPAC Traditional name: tert-butyl 2-[(diphenylmethylidene)amino]acetate
• Synonyms: tert-Butyl 2-((diphenylmethylene)amino)acetate; tert-butyl 2-(diphenylMethyleneaMino)acetate; Diphenylmethylene-glycine t-butyl ester; tert-Butyl [(diphenylmethylidene)amino]acetate; N-(Diphenylmethylene)glycine tert-butyl ester; tert-Butyl [(diphenylmethylene)amino]acetate; tert-Butyl(diphenylmethyleneamino)acetate; N-(Diphenylmethylene)glycine tert-butyl ester

Database IDs

• CAS Number: 81477-94-3
• MDL Number: MFCD00134280
• PubChem SID: 24862434; 162035078
• PubChem CID: 688171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3393908
• LogD (pH = 7.4): 4.3466797
• Log P: 4.3467736
• Molar Refractivity: 88.2466 cm^3
• Polarizability: 34.299797 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115 °C(lit.); 114-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Linear Formula: (C6H5)2C=NCH2CO2C(CH3)3

DETAILS

Sigma Aldrich - 364487

Packaging
1 g in glass bottle