[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine dihydrochloride

• ChemBase ID: 45334
• Molecular Formular: C8H11Cl2N3S
• Molecular Mass: 252.16404
• Monoisotopic Mass: 251.00507373
• SMILES: c1([nH]nc(c1)CN)c1sccc1.Cl.Cl
• Canonical SMILES: NCc1n[nH]c(c1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C8H9N3S.2ClH/c9-5-6-4-7(11-10-6)8-2-1-3-12-8;;/h1-4H,5,9H2,(H,10,11);2*1H
• InChIKey: JENFNKGNKSIHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1231953-54-0
• MDL Number: MFCD13248805
• PubChem SID: 162050097
• PubChem CID: 44236863

CALCULATED PROPERTIES

• Acid pKa: 12.764216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7845867
• LogD (pH = 7.4): -0.137485
• Log P: 0.82904464
• Molar Refractivity: 49.6002 cm^3
• Polarizability: 20.106833 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false