CAS 68981-86-2|3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine|3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl) pyridine|3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyridine|4,5-Dihydro-4,4-dimethyl-2-(pyri...

General Information

Structure

Molecular Formula

C₁₀H₁₂N₂O

Molecular Mass

176.21508

Exact Mass

176.09496301

Charge

InChI

InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3

InChIKey

XYABHURTMBEOGW-UHFFFAOYSA-N

Canonic Smiles

CC1(C)COC(=N1)c1cccnc1

Isomeric Smiles

N1=C(c2cnccc2)OCC1(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2783239

LogD (pH = 7.4)

1.2878253

Log P

1.287948

Molar Refractivity

50.2371

Polarizability

19.30834

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 name

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

Synonyms

3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl) pyridine4,5-Dihydro-4,4-dimethyl-2-(pyrid-3-yl)oxazole

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

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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 name

• Synonyms

• IUPAC Traditional name

Registration numbers

• PubChem SID

• PubChem CID

• CAS Number

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:74007