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

• ChemBase ID: 45333
• Molecular Formular: C8H11Cl2N3O
• Molecular Mass: 236.09844
• Monoisotopic Mass: 235.02791735
• SMILES: c1([nH]nc(c1)CN)c1occc1.Cl.Cl
• Canonical SMILES: NCc1n[nH]c(c1)c1ccco1.Cl.Cl
• InChI: InChI=1S/C8H9N3O.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: RZGTWGQGKXTQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248804
• PubChem SID: 162050096
• PubChem CID: 44236862

CALCULATED PROPERTIES

• Acid pKa: 10.020538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4867435
• LogD (pH = 7.4): -0.8345412
• Log P: -0.005354522
• Molar Refractivity: 45.1012 cm^3
• Polarizability: 18.31965 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false