1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde|1-(2,2-dimethylpropanoyl)-7-methyl-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde|7-Methyl-1-pivaloyl-2,3-dihydro...

General Information

Structure

Molecular Formula

C₁₄H₁₈N₂O₃

Molecular Mass

262.30432

Exact Mass

262.13174245

Charge

InChI

InChI=1S/C14H18N2O3/c1-9-7-11-12(15-10(9)8-17)19-6-5-16(11)13(18)14(2,3)4/h7-8H,5-6H2,1-4H3

InChIKey

NPVUZAZPRHGWDJ-UHFFFAOYSA-N

Canonic Smiles

O=Cc1nc2OCCN(c2cc1C)C(=O)C(C)(C)C

Isomeric Smiles

c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8225973

LogD (pH = 7.4)

2.8226142

Log P

2.8226144

Molar Refractivity

71.6301

Polarizability

27.161343

Polar Surface Area

59.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(2,2-dimethylpropanoyl)-7-methyl-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

IUPAC name

1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

Synonyms

7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b]-[1,4]oxazine-6-carbaldehyde7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

MFCD18374158

PubChem CID

50987639

PubChem SID

162059330

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Product Information

Empirical Formula (Hill Notation)

C14H18N2O3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE001292

Other Notes
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Legal Information
Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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