benzyl 2-(benzyloxy)(1,2,3,4,5,6-13C6)benzoate

• ChemBase ID: 161579
• Molecular Formular: C21H18O3
• Molecular Mass: 324.32174903
• Monoisotopic Mass: 324.14572346
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C([13c]1[13cH][13cH][13cH][13cH][13c]1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H18O3/c22-21(24-16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-15-17-9-3-1-4-10-17/h1-14H,15-16H2/i7+1,8+1,13+1,14+1,19+1,20+1
• InChIKey: HYIPKILWQXALOW-MGFYRVBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: Benzyl 2-Benzyloxybenzoate-13C3: o-(Benzyloxy)-benzoic Acid-13C3 Benzyl Ester; 2-Benzyloxy-benzoic Acid-13C3 Benzyl Ester

Database IDs

• PubChem SID: 162255714
• PubChem CID: 71313830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2679977
• LogD (pH = 7.4): 5.2679977
• Log P: 5.2679977
• Molar Refractivity: 93.7717 cm^3
• Polarizability: 36.466473 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B285587

Labelled Mesalazine intermediate.