CAS 177970-27-3|8-Bromo-6-methyl-1H-benzo[d][1,3]oxazine-2,4-dione|8-bromo-6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione|8-bromo-6-methyl-1H-3,1-benzoxazine-2,4-dione

General Information

Structure

Molecular Formula

C₉H₆BrNO₃

Molecular Mass

256.05284

Exact Mass

254.95310506

Charge

InChI

InChI=1S/C9H6BrNO3/c1-4-2-5-7(6(10)3-4)11-9(13)14-8(5)12/h2-3H,1H3,(H,11,13)

InChIKey

XDPLOGJWYJBJGE-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(Br)c2c(c1)c(=O)oc(=O)[nH]2

Isomeric Smiles

c12c(=O)oc(=O)[nH]c1c(cc(c2)C)Br

Calculated Properties

JChem

Acid pKa

9.140206

H Acceptors

H Donor

LogD (pH = 5.5)

2.7581878

LogD (pH = 7.4)

2.7508476

Log P

2.7582822

Molar Refractivity

54.4903

Polarizability

20.020119

Polar Surface Area

55.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

8-Bromo-6-methyl-1H-benzo[d][1,3]oxazine-2,4-dione

IUPAC name

8-bromo-6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

IUPAC Traditional name

8-bromo-6-methyl-1H-3,1-benzoxazine-2,4-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

Partition Coefficient

2.049

Product Information

Purity

95+%

Properties

Related Proteins

No Data Available

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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

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

Properties

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:113957