(E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime|(E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carbaldehyde oxime|1-{6-[(1E)-(hydroxyimino)methyl]-1H,2H,3H-p...

General Information

Structure

Molecular Formula

C₁₃H₁₇N₃O₃

Molecular Mass

263.29238

Exact Mass

263.12699142

Charge

InChI

InChI=1S/C13H17N3O3/c1-13(2,3)12(17)16-6-7-19-11-10(16)5-4-9(15-11)8-14-18/h4-5,8,18H,6-7H2,1-3H3/b14-8+

InChIKey

GLFTZDBNOQWMBQ-RIYZIHGNSA-N

Canonic Smiles

O/N=C/c1ccc2c(n1)OCCN2C(=O)C(C)(C)C

Isomeric Smiles

c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)/C=N/O

Calculated Properties

JChem

Acid pKa

8.433413

H Acceptors

H Donor

LogD (pH = 5.5)

2.318143

LogD (pH = 7.4)

2.2803707

Log P

2.318673

Molar Refractivity

70.4106

Polarizability

26.76256

Polar Surface Area

75.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime(E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carbaldehyde oxime(E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime

IUPAC name

1-{6-[(1E)-(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one 1-{6-[(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

IUPAC Traditional name

1-{6-[(1E)-(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one 1-{6-[(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

Names and Identifiers

Registration numbers

MDL Number

MFCD16628273

PubChem SID

162056462

PubChem CID

49761656

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Product Information

Empirical Formula (Hill Notation)

C13H17N3O3

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

ADE001284

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties