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

• ChemBase ID: 274777
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1(cncc1)C1CNC1.Cl.Cl
• Canonical SMILES: N1CC(C1)n1cncc1.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-2-9(5-7-1)6-3-8-4-6;;/h1-2,5-6,8H,3-4H2;2*1H
• InChIKey: UTXSJCMAGHSVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838975
• PubChem SID: 164330687
• PubChem CID: 54593362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9518743
• LogD (pH = 7.4): -2.3335092
• Log P: -0.39770943
• Molar Refractivity: 34.3351 cm^3
• Polarizability: 13.382094 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%