1,5-dimethyl-2-phenyl-2,3-dihydro(5-14C)-1H-pyrazol-3-one

• ChemBase ID: 132245
• Molecular Formular: C11H12N2O
• Molecular Mass: 190.21832199
• Monoisotopic Mass: 190.098205
• SMILES: C[14c]1cc(=O)n(n1C)c1ccccc1
• Canonical SMILES: O=c1c[14c](n(n1c1ccccc1)C)C
• InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3/i9+2
• InChIKey: VEQOALNAAJBPNY-FOQJRBATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-2,3-dihydro(5-^1^4C)-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2-phenyl(5-^1^4C)pyrazol-3-one
• Synonyms: Antipyrine-3-14C

Database IDs

• CAS Number: 51350-33-5
• MDL Number: MFCD00078872
• PubChem SID: 162226522; 24890859
• PubChem CID: 71308535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2189686
• LogD (pH = 7.4): 1.2189718
• Log P: 1.2189718
• Molar Refractivity: 56.4168 cm^3
• Polarizability: 20.892574 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - A4411

包装
screw-cap bottle