bis(5-methyl-1H-pyrazol-4-amine) hydrate tetrahydrochloride

• ChemBase ID: 144395
• Molecular Formular: C8H20Cl4N6O
• Molecular Mass: 358.096
• Monoisotopic Mass: 356.04527001
• SMILES: Cc1c(cn[nH]1)N.Cc1c(cn[nH]1)N.O.Cl.Cl.Cl.Cl
• Canonical SMILES: Nc1cn[nH]c1C.Nc1cn[nH]c1C.O.Cl.Cl.Cl.Cl
• InChI: InChI=1S/2C4H7N3.4ClH.H2O/c2*1-3-4(5)2-6-7-3;;;;;/h2*2H,5H2,1H3,(H,6,7);4*1H;1H2
• InChIKey: NWZYYBVBPIEBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-methyl-1H-pyrazol-4-amine) hydrate tetrahydrochloride
• IUPAC Traditional name: bis(3-methyl-2H-pyrazol-4-amine) hydrate tetrahydrochloride
• Synonyms: 5-Methyl-1H-pyrazol-4-amine dihydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428083
• PubChem SID: 162238610
• PubChem CID: 53398927

CALCULATED PROPERTIES

• Acid pKa: 17.720013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35206667
• LogD (pH = 7.4): -0.3519365
• Log P: -0.35193482
• Molar Refractivity: 29.5955 cm^3
• Polarizability: 10.044416 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H20Cl4N6O

DETAILS

Sigma Aldrich - CBR00980

Other Notes
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