3-fluoroazetidine hydrochloride

• ChemBase ID: 54942
• Molecular Formular: C3H7ClFN
• Molecular Mass: 111.5457832
• Monoisotopic Mass: 111.02510513
• SMILES: Cl.C1C(CN1)F
• Canonical SMILES: FC1CNC1.Cl
• InChI: InChI=1S/C3H6FN.ClH/c4-3-1-5-2-3;/h3,5H,1-2H2;1H
• InChIKey: PXFUWRWCKSLCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoroazetidine hydrochloride
• IUPAC Traditional name: 3-fluoroazetidine hydrochloride
• Synonyms: 3-Fluoroazetane hydrochloride; 3-Fluoroazetidine hydrochloride

Database IDs

• CAS Number: 617718-46-4
• MDL Number: MFCD05663715
• PubChem SID: 162059705
• PubChem CID: 10125054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2663212
• LogD (pH = 7.4): -0.5778925
• Log P: -0.103646584
• Molar Refractivity: 16.9948 cm^3
• Polarizability: 6.8021655 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.11

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - F588150

Used in the preparation of fluorinated lysine derivatives as dipeptidyl peptidase IV inhibitors.

REFERENCES

• Provins, L., et al.: Bioorg. Med. Chem. Lett., 6, 1834 (2006)