methyl({[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methyl})amine dihydrochloride

• ChemBase ID: 45328
• Molecular Formular: C9H13Cl2N3S
• Molecular Mass: 266.19062
• Monoisotopic Mass: 265.02072379
• SMILES: c1([nH]nc(c1)CNC)c1sccc1.Cl.Cl
• Canonical SMILES: CNCc1n[nH]c(c1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C9H11N3S.2ClH/c1-10-6-7-5-8(12-11-7)9-3-2-4-13-9;;/h2-5,10H,6H2,1H3,(H,11,12);2*1H
• InChIKey: ZLGVIXLOZHQGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248802
• PubChem SID: 162050091
• PubChem CID: 44236860

CALCULATED PROPERTIES

• Acid pKa: 12.763174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4480373
• LogD (pH = 7.4): 0.25895622
• Log P: 1.261625
• Molar Refractivity: 54.3748 cm^3
• Polarizability: 21.951466 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