CAS 31349-48-1

Chemistry, 1 End Use API, 6 Related Intermediates

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Also known as: 31349-48-1, 4-(1-methyl-5-nitro-1h-benzimidazol-2-yl)butanoic acid, 4-(1-methyl-5-nitro-1h-benzo[d]imidazol-2-yl)butanoic acid, 4-(1-methyl-5-nitro-1h-benzoimidazol-2-yl)-butyric acid, 1-methyl-5-nitro-2-benzimidazolebutyric acid, Schembl15326938

Molecular Formula

C₁₂H₁₃N₃O₄

Molecular Weight

263.25 g/mol

InChI Key

SWYGVZPCQZGGPU-UHFFFAOYSA-N

1 2D Structure

CAS 31349-48-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoic acid

2.1.2 InChI

InChI=1S/C12H13N3O4/c1-14-10-6-5-8(15(18)19)7-9(10)13-11(14)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,16,17)

2.1.3 InChI Key

SWYGVZPCQZGGPU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31349-48-1

2. 4-(1-methyl-5-nitro-1h-benzimidazol-2-yl)butanoic Acid

3. 4-(1-methyl-5-nitro-1h-benzo[d]imidazol-2-yl)butanoic Acid

4. 4-(1-methyl-5-nitro-1h-benzoimidazol-2-yl)-butyric Acid

5. 1-methyl-5-nitro-2-benzimidazolebutyric Acid

6. Schembl15326938

7. Zinc814389

8. Akos000104310

9. Db-068440

10. Ft-0696943

11. Sr-01000368554

12. Sr-01000368554-1

13. 1-methyl-5-nitro-1h-benzo[d]imidazole-2-butanoic Acid

14. 4-(1-methyl-5-nitro-1 H-benzoimidazol-2-yl)-butyric Acid

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃N₃O₄
Molecular Weight	263.25 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	263.09060590 g/mol
Monoisotopic Mass	263.09060590 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	357
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

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CAS Number

31349-48-1

End Use API

Bendamustine Hydrochloride

About the Company

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners

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