1-(azetidin-3-yl)pyrrolidine dihydrochloride

• ChemBase ID: 50409
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N1(C2CNC2)CCCC1.Cl.Cl
• Canonical SMILES: N1CC(C1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C7H14N2.2ClH/c1-2-4-9(3-1)7-5-8-6-7;;/h7-8H,1-6H2;2*1H
• InChIKey: CEKVJXURIPHORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)pyrrolidine dihydrochloride
• IUPAC Traditional name: 1-(azetidin-3-yl)pyrrolidine dihydrochloride
• Synonyms: 1-(3-Azetidinyl)pyrrolidine dihydrochloride

Database IDs

• CAS Number: 149105-96-4
• MDL Number: MFCD11617821
• PubChem SID: 162055172
• PubChem CID: 19423677

CALCULATED PROPERTIES

• Molar Refractivity: 37.9547 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0914295
• LogD (pH = 7.4): -2.013161
• Log P: 0.11980564

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false