3,4-dimethyl-1H-pyrazole; phosphoric acid

• ChemBase ID: 288225
• Molecular Formular: C5H11N2O4P
• Molecular Mass: 194.125601
• Monoisotopic Mass: 194.04564347
• SMILES: Cc1c[nH]nc1C.O=P(O)(O)O
• Canonical SMILES: OP(=O)(O)O.Cc1n[nH]cc1C
• InChI: InChI=1S/C5H8N2.H3O4P/c1-4-3-6-7-5(4)2;1-5(2,3)4/h3H,1-2H3,(H,6,7);(H3,1,2,3,4)
• InChIKey: LXKCHCXZBPLTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrazole; phosphoric acid
• IUPAC Traditional name: 3,4-dimethyl-1H-pyrazole; phosphoric acid
• Synonyms: 3,4-Dimethyl-1H-pyrazole phosphate

Database IDs

• CAS Number: 202842-98-6
• MDL Number: MFCD09842544
• PubChem SID: 180673756
• PubChem CID: 11446863

CALCULATED PROPERTIES

• Acid pKa: 16.545492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9206607
• LogD (pH = 7.4): 0.9222017
• Log P: 0.92222136
• Molar Refractivity: 29.3781 cm^3
• Polarizability: 10.658527 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%