methyl 2-[(diphenylmethylidene)amino]acetate

• ChemBase ID: 70065
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C(=O)(C/N=C(\c1ccccc1)/c1ccccc1)OC
• Canonical SMILES: COC(=O)C/N=C(\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
• InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(diphenylmethylidene)amino]acetate
• IUPAC Traditional name: methyl 2-[(diphenylmethylidene)amino]acetate
• Synonyms: Methyl 2-((diphenylmethylene)amino)acetate; Methyl N-(diphenylmethylene)glycinate

Database IDs

• CAS Number: 81167-39-7
• MDL Number: MFCD06661218
• PubChem SID: 162035790
• PubChem CID: 563248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2877398
• LogD (pH = 7.4): 3.2927496
• Log P: 3.2928138
• Molar Refractivity: 74.441 cm^3
• Polarizability: 28.764683 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%