3-methoxyazetidine hydrochloride

• ChemBase ID: 45976
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: C1C(CN1)OC.Cl
• Canonical SMILES: COC1CNC1.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-6-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
• InChIKey: KSXGQRBTBLQJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyazetidine hydrochloride
• IUPAC Traditional name: 3-methoxyazetidine hydrochloride
• Synonyms: 3-Methoxyazetidine Hydrochloride; 3-Azetidinyl methyl ether hydrochloride; 3-Methoxy-azetidine HCl

Database IDs

• CAS Number: 148644-09-1
• MDL Number: MFCD06804514
• PubChem SID: 162050739
• PubChem CID: 22242858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3075266
• LogD (pH = 7.4): -1.7357757
• Log P: -0.35161185
• Molar Refractivity: 23.4381 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.097

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - M226060

Used in the preparation of isoxazole-thiazole derivatives as GABA A receptor inverse agonists for use in the treatment of cognitive disorders.

REFERENCES

• Palmer, A.M., et al.: J. Med. Chem., 53, 3645 (2010)