Basic information
- CAS
1772-39-0- Standard SMILES
O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1- InChIKey
XJIPBORERCFIIP-UHFFFAOYSA-N- Molecular formula
- C13H8N4O4
- Average molar mass
- 284.23 g/mol
- Monoisotopic mass
- 284.05455475
Names & identifiers
- Preferred name
- 5-Nitro-2-(4-nitrophenyl)-1H-benzimidazole
- IUPAC
- 6-nitro-2-(4-nitrophenyl)-1H-benzimidazole
- English name
- 5-nitro-2-(4-nitrophenyl)-1H-benzimidazole
- Molecular formula
- C13H8N4O4
- Molecular weight
- 284.23
Names & synonyms
1772-39-05-Nitro-2-(4-nitrophenyl)-1H-benzimidazole6-Nitro-2-(4-nitrophenyl)-1H-benzo[d]imidazoleMMP2-IN-26-nitro-2-(4-nitrophenyl)-1H-benzimidazole5-Nitro-2-(4-nitro-phenyl)-1H-benzoimidazoleNSC-6571865-Nitro-2-(4-nitrophenyl)-1H-benzoimidazoleMLS000558627CHEMBL14838471H-Benzimidazole, 6-nitro-2-(4-nitrophenyl)-SMR000175912
Show more names
5-Nitro-2-(4-nitrophenyl)benziMidazole, 95%
EINECS 217-200-0MFCD00406189NSC657186Oprea1_467239cid_74495orb1689474orb2900869SCHEMBL5566191
Database identifiers
- CAS
1772-39-0- PubChem CID
- 74495
- DTXSID
DTXSID50170267- ChEMBL
CHEMBL1483847- EC Number
- 217-200-0
- Nikkaji
- J203.174D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 565.2 · 565.2±56.0 °C(Predicted)
- Density
- 1.544 · 1.544±0.06 g/cm3(Predicted)
- form
- Solid
- pka
- 9.07 · 9.07±0.10(Predicted)
- color
- Light brown to brown
Chemistry & industry
Applications
DescriptionNSC-657186 is a novel selective non-zinc-binding MMP-2 inhibitor.
UsesMMP2-IN-2 (compound 42) is a potent and selective MMP-2 (matrix metalloproteinases) inhibitor, with an IC50 of 4.2 μM. MMP2-IN-2 also shows inhibitory activity against MMP-13, MMP-9 and MMP-8, with IC50 values of 12, 23.3, and 25 μM, respectively[1].
Upstream & downstream products
Downstream products
Suppliers13 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
河南利恩化工产品有限公司03716091-9097 13383857418 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Related reactions
0 records
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Compound notes
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