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

• ChemBase ID: 161834
• Molecular Formular: C21H17NO5
• Molecular Mass: 369.31930903
• Monoisotopic Mass: 369.13080168
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13c]1OCc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C([13c]1[13cH][13c]([13cH][13cH][13c]1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C21H17NO5/c23-21(27-15-17-9-5-2-6-10-17)19-13-18(22(24)25)11-12-20(19)26-14-16-7-3-1-4-8-16/h1-13H,14-15H2/i11+1,12+1,13+1,18+1,19+1,20+1
• InChIKey: FYRIDDBMDNIGBS-FIZWXNLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)-5-nitro(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)-5-nitro(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: Benzyl 2-(Benzyloxy)-5-nitrobenzoate-13C6; 5-Nitro-2-(phenylmethoxy)benzoic Acid-13C6 Phenylmethyl Ester; 2-Benzyloxy-5-nitro-benzoic Acid-13C6 Benzyl Ester

Database IDs

• PubChem SID: 162255969
• PubChem CID: 71313899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.207982
• LogD (pH = 7.4): 5.207982
• Log P: 5.207982
• Molar Refractivity: 101.0964 cm^3
• Polarizability: 38.30627 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B287147

Labelled Mesalazine intermediate.