CAS 460081-20-3|ethyl 2-bromo-1,3-oxazole-4-carboxylate|Ethyl 2-bromooxazole-4-carboxylate|ethyl 2-bromo-1,3-oxazole-4-carboxylate|2-Bromo-4-(ethoxycarbonyl)-1,3-oxazole|Ethyl 2-bromo-1,3-oxazole-4-...

General Information

Structure

Molecular Formula

C₆H₆BrNO₃

Molecular Mass

220.02074

Exact Mass

218.95310506

Charge

InChI

InChI=1S/C6H6BrNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3

InChIKey

SGIBUKNPAQMWAP-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1coc(n1)Br

Isomeric Smiles

c1(coc(n1)Br)C(=O)OCC

Calculated Properties

JChem

Acid pKa

19.50252

H Acceptors

H Donor

LogD (pH = 5.5)

1.7253395

LogD (pH = 7.4)

1.7253395

Log P

1.5253396

Molar Refractivity

40.7941

Polarizability

15.901254

Polar Surface Area

52.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 2-bromo-1,3-oxazole-4-carboxylate

Synonyms

Ethyl 2-bromooxazole-4-carboxylate2-Bromo-4-(ethoxycarbonyl)-1,3-oxazoleEthyl 2-bromo-1,3-oxazole-4-carboxylate

IUPAC Traditional name

ethyl 2-bromo-1,3-oxazole-4-carboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• Safety Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:52771