CAS 19788-37-5|4-(Chloromethyl)-3,5-dimethylisoxazole|4-(chloromethyl)-3,5-dimethyl-1,2-oxazole|4-(chloromethyl)-3,5-dimethyl-1,2-oxazole|4-Chloromethyl-3,5-dimethyl-isoxazole|4-Chloromethyl-3,5-dim...

General Information

Structure

Molecular Formula

C₆H₈ClNO

Molecular Mass

145.58682

Exact Mass

145.02944156

Charge

InChI

InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3

InChIKey

NIFAUKBQIAURIM-UHFFFAOYSA-N

Canonic Smiles

ClCc1c(C)noc1C

Isomeric Smiles

c1(c(onc1C)C)CCl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2559222

LogD (pH = 7.4)

1.2559643

Log P

1.2559648

Molar Refractivity

37.1081

Polarizability

13.564794

Polar Surface Area

26.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(Chloromethyl)-3,5-dimethylisoxazole4-Chloromethyl-3,5-dimethyl-isoxazole4-Chloromethyl-3,5-dimethylisoxazole4-氯甲基-3,5-二甲基异噁唑4-(Chloromethyl)-3,5-dimethylsioxazole

IUPAC Traditional name

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

IUPAC name

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

95+%

97%

98%

Empirical Formula (Hill Notation)

C6H8ClNO

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

247316

Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Annulation reagent: Pure Appl. Chem., 9, 131 (1964); J. Am. Chem. Soc., 89, 5459 (1967). Reviews: Synthesis, 777 (1976); Tetrahedron, 32, 3 (1976).

• Review of the synthetic reactions of isoxazoles: Heterocycles, 12, 1343 (1979).

• For similar annulations using higher homologues: Org. Synth. Coll., 6, 781 (1988).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

4-(Chloromethyl)-3,5-dimethylisoxazole4-Chloromethyl-3,5-dimethyl-isoxazole4-Chloromethyl-3,5-dimethylisoxazole4-氯甲基-3,5-二甲基异噁唑4-(Chloromethyl)-3,5-dimethylsioxazole

IUPAC Traditional name

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

IUPAC name

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem SID

PubChem CID

Molecule Details

247316

Packaging
1, 5 g in glass bottle

References

PubChem Literature

From Data Sources

• Annulation reagent: Pure Appl. Chem., 9, 131 (1964); J. Am. Chem. Soc., 89, 5459 (1967). Reviews: Synthesis, 777 (1976); Tetrahedron, 32, 3 (1976).

• Review of the synthetic reactions of isoxazoles: Heterocycles, 12, 1343 (1979).

• For similar annulations using higher homologues: Org. Synth. Coll., 6, 781 (1988).

Bioactivity

PubChem BioAssay

Properties

Product Information

Purity

95+%

97%

98%

Empirical Formula (Hill Notation)

C6H8ClNO

Molecule

ID:33702