4-[bis(13C)methylamino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 146166
• Molecular Formular: C13H17N3O
• Molecular Mass: 233.27888968
• Monoisotopic Mass: 233.14387186
• SMILES: Cc1c(c(=O)n(n1C)c1ccccc1)N([13CH3])[13CH3]
• Canonical SMILES: [13CH3]N(c1c(C)n(n(c1=O)c1ccccc1)C)[13CH3]
• InChI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3/i2+1,3+1
• InChIKey: RMMXTBMQSGEXHJ-SUEIGJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(^1^3C)methylamino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[bis(^1^3C)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: Aminopyrine-4-(dimethylamino-13C2); 4-(Dimethyl-13C2-amino)antipyrine; 氨基吡啉-4-(二甲基氨基-13C2); 4-(二甲基-13C2-氨基)安替比林

Database IDs

• CAS Number: 60433-90-1
• MDL Number: MFCD00083940
• PubChem SID: 24872293; 162240365
• PubChem CID: 16213358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1466073
• LogD (pH = 7.4): 1.1505445
• Log P: 1.150595
• Molar Refractivity: 70.111 cm^3
• Polarizability: 25.711367 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 233.28 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C11H17N3O

DETAILS

Sigma Aldrich - 487678

Packaging
1 g in glass bottle
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