(1-methyl-1H-pyrazol-5-yl)methanamine dihydrochloride

• ChemBase ID: 18816
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1cnn(c1CN)C.Cl.Cl
• Canonical SMILES: NCc1ccnn1C.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-8-5(4-6)2-3-7-8;;/h2-3H,4,6H2,1H3;2*1H
• InChIKey: IBVDXCPXZDTYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-5-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-methylpyrazol-3-yl)methanamine dihydrochloride
• Synonyms: C-(2-Methyl-2H-pyrazol-3-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506366
• PubChem SID: 160982123
• PubChem CID: 46735537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3797688
• LogD (pH = 7.4): -1.9112726
• Log P: -0.55312455
• Molar Refractivity: 43.3123 cm^3
• Polarizability: 12.259456 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