{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride

• ChemBase ID: 45326
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1[nH]c(c2c1CCC2)CNC.Cl.Cl
• Canonical SMILES: CNCc1[nH]nc2c1CCC2.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-9-5-8-6-3-2-4-7(6)10-11-8;;/h9H,2-5H2,1H3,(H,10,11);2*1H
• InChIKey: IRMSOCTZENKSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride
• IUPAC Traditional name: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride
• Synonyms: N-Methyl-1-(2,4,5,6-tetrahydrocyclopenta[c]-pyrazol-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD13248801
• PubChem SID: 162050089
• PubChem CID: 44236859

CALCULATED PROPERTIES

• Acid pKa: 15.676105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.276674
• LogD (pH = 7.4): -0.66837156
• Log P: 0.63738126
• Molar Refractivity: 45.3283 cm^3
• Polarizability: 16.977411 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