(1-methyl-1H-pyrazol-4-yl)methanamine dihydrochloride

• ChemBase ID: 18815
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1(cnn(c1)C)CN.Cl.Cl
• Canonical SMILES: NCc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-8-4-5(2-6)3-7-8;;/h3-4H,2,6H2,1H3;2*1H
• InChIKey: SELNOTDIMASHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methylpyrazol-4-yl)methanamine dihydrochloride
• Synonyms: C-(1-Methyl-1H-pyrazol-4-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09879170
• PubChem SID: 160982122
• PubChem CID: 45075190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4003403
• LogD (pH = 7.4): -2.1539252
• Log P: -0.4731257
• Molar Refractivity: 43.4348 cm^3
• Polarizability: 12.25878 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false