1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride

• ChemBase ID: 143860
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: Cc1cc(n(n1)C1CNC1)C.Cl.Cl
• Canonical SMILES: Cc1cc(nn1C1CNC1)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-6-3-7(2)11(10-6)8-4-9-5-8;;/h3,8-9H,4-5H2,1-2H3;2*1H
• InChIKey: DMHQQQXFDORIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 1-(azetidin-3-yl)-3,5-dimethylpyrazole dihydrochloride
• Synonyms: 1-(3-Azetidinyl)-3,5-dimethyl-1H-pyrazole dihydrochloride; 1-(azetidin-3-yl)-3,5-dimethyl-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD09864483
• PubChem SID: 162238077
• PubChem CID: 47000791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8287919
• LogD (pH = 7.4): -1.4381815
• Log P: 0.25587606
• Molar Refractivity: 55.1282 cm^3
• Polarizability: 16.899103 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H15Cl2N3

DETAILS

Sigma Aldrich - CBR00668

Other Notes
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Legal Information
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