CAS 68981-84-0|3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine|3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methylpyridine|3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine|4,5-Di...

General Information

Structure

Molecular Formula

C₁₁H₁₄N₂O

Molecular Mass

190.24166

Exact Mass

190.11061308

Charge

InChI

InChI=1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3

InChIKey

MWTCTUQKTUNCRO-UHFFFAOYSA-N

Canonic Smiles

CC1(C)COC(=N1)c1cnccc1C

Isomeric Smiles

N1=C(c2c(ccnc2)C)OCC1(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.7268103

LogD (pH = 7.4)

1.800326

Log P

1.8013694

Molar Refractivity

55.2783

Polarizability

21.072117

Polar Surface Area

34.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methylpyridine

IUPAC name

3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine

Synonyms

3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine4,5-Dihydro-4,4-dimethyl-2-(4-methylpyridin-3-yl)-1,3-oxazole3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-methylpyridine3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-picoline

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Physical Property

Boiling Point

84-88°C/0.6mm

Safety Information

Storage Warning

Harmful/Irritant/Toxic/Store under Argon

Product Information

Purity

95%

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• CAS Number

Properties

• Physical Property

• Safety Information

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:85865