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

• ChemBase ID: 45337
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: c1([nH]nc(c1)CNC)C1CC1.Cl.Cl
• Canonical SMILES: CNCc1cc([nH]n1)C1CC1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-9-5-7-4-8(11-10-7)6-2-3-6;;/h4,6,9H,2-3,5H2,1H3,(H,10,11);2*1H
• InChIKey: HWSAKZVDHFOEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine dihydrochloride
• Synonyms: [(5-Cyclopropyl-1H-pyrazol-3-yl)methyl]-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD13248808
• PubChem SID: 162050100
• PubChem CID: 44236866

CALCULATED PROPERTIES

• Acid pKa: 14.255876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1372402
• LogD (pH = 7.4): -0.4224324
• Log P: 0.54058117
• Molar Refractivity: 44.8143 cm^3
• Polarizability: 17.056416 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false