1-(azetidin-3-yl)-1H-pyrazole dihydrochloride

• ChemBase ID: 269459
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1(nccc1)C1CNC1.Cl.Cl
• Canonical SMILES: N1CC(C1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-2-8-9(3-1)6-4-7-5-6;;/h1-3,6-7H,4-5H2;2*1H
• InChIKey: SOSRZTOMIOCRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 1-(azetidin-3-yl)pyrazole dihydrochloride
• Synonyms: 1-(azetidin-3-yl)-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD09864482
• PubChem SID: 164325369
• PubChem CID: 50988279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1594298
• LogD (pH = 7.4): -1.7717105
• Log P: -0.07505541
• Molar Refractivity: 45.387 cm^3
• Polarizability: 13.376371 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%