methyl[(3-methyl-1H-pyrazol-5-yl)methyl]amine dihydrochloride

• ChemBase ID: 15848
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1c(n[nH]c1CNC)C.Cl.Cl
• Canonical SMILES: CNCc1[nH]nc(c1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-5-3-6(4-7-2)9-8-5;;/h3,7H,4H2,1-2H3,(H,8,9);2*1H
• InChIKey: LKHYOIDMBVLNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801064
• PubChem SID: 160979155
• PubChem CID: 45075093

CALCULATED PROPERTIES

• Acid pKa: 14.61425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.994485
• LogD (pH = 7.4): -1.3628712
• Log P: -0.11285007
• Molar Refractivity: 37.4624 cm^3
• Polarizability: 14.101254 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false