diethyl {[1-(triphenylmethyl)-1H-imidazol-4-yl]methyl}phosphonate

• ChemBase ID: 63884
• Molecular Formular: C27H29N2O3P
• Molecular Mass: 460.504521
• Monoisotopic Mass: 460.19157943
• SMILES: n1(C(c2ccccc2)(c2ccccc2)c2ccccc2)cnc(c1)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
• InChI: InChI=1S/C27H29N2O3P/c1-3-31-33(30,32-4-2)21-26-20-29(22-28-26)27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,22H,3-4,21H2,1-2H3
• InChIKey: FNSMDCRPGWSMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[1-(triphenylmethyl)-1H-imidazol-4-yl]methyl}phosphonate
• IUPAC Traditional name: diethyl [1-(triphenylmethyl)imidazol-4-yl]methylphosphonate
• Synonyms: Diethyl (1-trityl-1H-imidazol-4-yl)methylphosphonate

Database IDs

• CAS Number: 473659-21-1
• MDL Number: MFCD06660114
• PubChem SID: 162029623
• PubChem CID: 2763175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.135427
• LogD (pH = 7.4): 5.6310463
• Log P: 5.644884
• Molar Refractivity: 133.0033 cm^3
• Polarizability: 51.541447 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%