N-methyl-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 285410
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: n1[nH]cc(c1)NC.Cl.Cl
• Canonical SMILES: CNc1c[nH]nc1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c1-5-4-2-6-7-3-4;;/h2-3,5H,1H3,(H,6,7);2*1H
• InChIKey: UQIMGJHELBSZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: N-methyl-1H-pyrazol-4-amine dihydrochloride
• Synonyms: N-methyl-1H-pyrazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD21602509
• PubChem SID: 180670941
• PubChem CID: 73994675

CALCULATED PROPERTIES

• Acid pKa: 17.646715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2498462
• LogD (pH = 7.4): -0.24979274
• Log P: -0.24979207
• Molar Refractivity: 29.9392 cm^3
• Polarizability: 10.120691 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.658

Product Information

• Purity: 95%