CAS 1018128-26-1|3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole|3,5-Dimethyl-4-pyrrolidin-2-ylisoxazole|3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole|3,5-dimethyl-4-(2-pyrrolidinyl)isoxazole

General Information

Structure

Molecular Formula

C₉H₁₄N₂O

Molecular Mass

166.22026

Exact Mass

166.11061308

Charge

InChI

InChI=1S/C9H14N2O/c1-6-9(7(2)12-11-6)8-4-3-5-10-8/h8,10H,3-5H2,1-2H3

InChIKey

QDGZSVKOWPTPRN-UHFFFAOYSA-N

Canonic Smiles

Cc1onc(c1C1CCCN1)C

Isomeric Smiles

c1(c(onc1C)C)C1NCCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.500469

LogD (pH = 7.4)

-1.5314505

Log P

0.6926361

Molar Refractivity

47.7004

Polarizability

17.997879

Polar Surface Area

38.06

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole

Synonyms

3,5-Dimethyl-4-pyrrolidin-2-ylisoxazole3,5-dimethyl-4-(2-pyrrolidinyl)isoxazole

IUPAC name

3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

PubChem CID

MDL Number

Registration numbers

Properties

Safety Information

IRRITANT

Download link

false

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

Molecule

ID:37970