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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 850429-58-2, 2,5-dibromo-1,4-dimethylimidazole, Schembl12926020, Dtxsid50428396, Zinc4352755, Mfcd06659900

Molecular Formula

C₅H₆Br₂N₂

Molecular Weight

253.92 g/mol

InChI Key

AFIOEMVCUQOFOH-UHFFFAOYSA-N

1 2D Structure

2,5-Dibromo-1,4-Dimethyl-1H-Imidazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dibromo-1,4-dimethylimidazole

2.1.2 InChI

InChI=1S/C5H6Br2N2/c1-3-4(6)9(2)5(7)8-3/h1-2H3

2.1.3 InChI Key

AFIOEMVCUQOFOH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N(C(=N1)Br)C)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 850429-58-2

2. 2,5-dibromo-1,4-dimethylimidazole

3. Schembl12926020

4. Dtxsid50428396

5. Zinc4352755

6. Mfcd06659900

7. Akos015835075

8. Ab26582

9. Am804399

10. As-63275

11. Cs-0456271

12. A863796

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₅H₆Br₂N₂
Molecular Weight	253.92 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	253.88772 g/mol
Monoisotopic Mass	251.88977 g/mol
Topological Polar Surface Area	17.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	109
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1