CAS 910037-14-8|7-bromo-4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine|7-bromo-4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine|7-bromo-4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

General Information

Structure

Molecular Formula

C₈H₉BrN₂O

Molecular Mass

229.07386

Exact Mass

227.98982492

Charge

InChI

InChI=1S/C8H9BrN2O/c1-11-2-3-12-7-4-6(9)5-10-8(7)11/h4-5H,2-3H2,1H3

InChIKey

KPGNYZHIKPSZMS-UHFFFAOYSA-N

Canonic Smiles

CN1CCOc2c1ncc(c2)Br

Isomeric Smiles

c12ncc(cc1OCCN2C)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.8690997

LogD (pH = 7.4)

1.8972592

Log P

1.8976312

Molar Refractivity

50.7602

Polarizability

18.942812

Polar Surface Area

25.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

7-bromo-4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine

IUPAC name

7-bromo-4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine

Synonyms

7-bromo-4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

95%

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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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

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:101440