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

• ChemBase ID: 15847
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1c(n[nH]c1CN)C.Cl.Cl
• Canonical SMILES: NCc1[nH]nc(c1)C.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-4-2-5(3-6)8-7-4;;/h2H,3,6H2,1H3,(H,7,8);2*1H
• InChIKey: CPCNAYPZCHTJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-pyrazol-5-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-methyl-2H-pyrazol-3-yl)methanamine dihydrochloride
• Synonyms: [(3-Methyl-1H-pyrazol-5-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801103
• PubChem SID: 160979154
• PubChem CID: 17191327

CALCULATED PROPERTIES

• Acid pKa: 14.618653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3790994
• LogD (pH = 7.4): -1.9200907
• Log P: -0.5454305
• Molar Refractivity: 32.6878 cm^3
• Polarizability: 12.259954 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false