CAS 22276-95-5|5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine|5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine|5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine|5-溴-4-氯-7H-吡咯并[2,3-d]嘧啶|5-Bromo-4-chloro-...

General Information

Structure

Molecular Formula

C₆H₃BrClN₃

Molecular Mass

232.46512

Exact Mass

230.91988679

Charge

InChI

InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)

InChIKey

OXLMTRZWMHIZBY-UHFFFAOYSA-N

Canonic Smiles

Brc1c[nH]c2c1c(Cl)ncn2

Isomeric Smiles

c12c([nH]cc1Br)ncnc2Cl

Calculated Properties

JChem

Acid pKa

11.845286

H Acceptors

H Donor

LogD (pH = 5.5)

2.1021786

LogD (pH = 7.4)

2.1088324

Log P

2.108934

Molar Refractivity

47.2503

Polarizability

18.005606

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

IUPAC Traditional name

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Synonyms

5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine5-溴-4-氯-7H-吡咯并[2,3-d]嘧啶5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine7-溴-6-氯-7-脱氮杂嘌呤7-Bromo-6-chloro-7-deazapurine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

720194

Packaging
1 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

IUPAC Traditional name

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Synonyms

5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine5-溴-4-氯-7H-吡咯并[2,3-d]嘧啶5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine7-溴-6-氯-7-脱氮杂嘌呤7-Bromo-6-chloro-7-deazapurine

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Molecule Details

720194