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

• ChemBase ID: 45336
• Molecular Formular: C9H19Cl2N3
• Molecular Mass: 240.17326
• Monoisotopic Mass: 239.09560298
• SMILES: c1([nH]nc(c1)CNC)C(C)(C)C.Cl.Cl
• Canonical SMILES: CNCc1n[nH]c(c1)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C9H17N3.2ClH/c1-9(2,3)8-5-7(6-10-4)11-12-8;;/h5,10H,6H2,1-4H3,(H,11,12);2*1H
• InChIKey: YKRXMCUUQBPFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248807
• PubChem SID: 162050099
• PubChem CID: 44236864

CALCULATED PROPERTIES

• Acid pKa: 14.194383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2926632
• LogD (pH = 7.4): 0.42276976
• Log P: 1.3823079
• Molar Refractivity: 51.0146 cm^3
• Polarizability: 19.631187 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