1,3-dimethyl-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 53066
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: n1(nc(c(c1)N)C)C.Cl.Cl
• Canonical SMILES: Cn1cc(c(n1)C)N.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-4-5(6)3-8(2)7-4;;/h3H,6H2,1-2H3;2*1H
• InChIKey: DWNGGFJVARNXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 1,3-dimethylpyrazol-4-amine dihydrochloride
• Synonyms: 1,3-Dimethyl-1H-pyrazol-4-amine dihydrochloride

Database IDs

• CAS Number: 197367-87-6
• MDL Number: MFCD07625944
• PubChem SID: 162057829
• PubChem CID: 17349594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29691106
• LogD (pH = 7.4): -0.2964557
• Log P: -0.2964499
• Molar Refractivity: 44.2533 cm^3
• Polarizability: 11.799934 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%