4-butyl-1,2-bis[(1,2,3,4,5,6-13C6)phenyl]pyrazolidine-3,5-dione

• ChemBase ID: 157661
• Molecular Formular: C19H20N2O2
• Molecular Mass: 320.28615806
• Monoisotopic Mass: 320.19273595
• SMILES: CCCCC1C(=O)N(N(C1=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CCCCC1C(=O)N(N(C1=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3/i4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,15+1,16+1
• InChIKey: VYMDGNCVAMGZFE-ZDLJAUBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1,2-bis[(1,2,3,4,5,6-^1^3C₆)phenyl]pyrazolidine-3,5-dione
• IUPAC Traditional name: 4-butyl-1,2-bis[(1,2,3,4,5,6-^1^3C₆)phenyl]pyrazolidine-3,5-dione
• Synonyms: Phenylbutazone-(diphenyl-13C12); 4-Butyl-1,2-diphenyl-13C12-pyrazolidine-3,5-dione

Database IDs

• MDL Number: MFCD19704819
• PubChem SID: 162251798
• PubChem CID: 71312581

CALCULATED PROPERTIES

• Acid pKa: 5.1349697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6229165
• LogD (pH = 7.4): 2.2602339
• Log P: 4.135798
• Molar Refractivity: 88.7583 cm^3
• Polarizability: 34.466145 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C12C7H20N2O2

DETAILS

Sigma Aldrich - 32493

Legal Information
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