Basic information
- CAS
52329-60-9- Standard SMILES
Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1- InChIKey
GPMHHSJZGVOEFS-UHFFFAOYSA-N- Molecular formula
- C14H11N3O
- Average molar mass
- 237.26 g/mol
- Monoisotopic mass
- 237.09021198
Overview
2-Amino-5-benzoylbenzimidazole is a member of benzophenones.
Names & identifiers
- Preferred name
- Aminomebendazole
- IUPAC
- (2-amino-3H-benzimidazol-5-yl)-phenylmethanone
- English name
- 2-AMINO-5-BENZOYL-BENZIMIDAZOLE
- Molecular formula
- C14H11N3O
- Molecular weight
- 237.26
Names & synonyms
52329-60-92-Amino-5-benzoylbenzimidazoleAminomebendazoleR-18986R 18986G-1029X6Y3DED23DG 1029DTXSID70200353AMBZ cpdRefChem:915693DTXCID70122844
Show more names
Mebendazole IMpurity AMebendazole-aMine HMEBMebendazole EP impurity AMebendazole Amine ImpurityC14798015 Mebendazole-amineMebendazole amine in methanolMebendazole Related CoMpound A
Mebendazole-amine2-Amino-5(6)-benzoylbenzimidazole(2-Amino-1H-benzimidazol-5-yl)phenylmethanone(2-amino-3H-benzimidazol-5-yl)-phenylmethanone(2-amino-1H-benzo[d]imidazol-5-yl)(phenyl)methanone2-Amino-5-benzoyl-1H-benzimidazole2-AMINO-5-BENZOYL-BENZIMIDAZOLECHEMBL2030560
Database identifiers
- CAS
52329-60-9- PubChem CID
- 40320
- DTXSID
DTXSID70200353- ChEMBL
CHEMBL2030560- ChEBI
CHEBI:172478
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
LogP2.75
Human DrugsPharmaceuticals
Collision Cross Section161.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Melting point
- 176 · 176-185°C
- Boiling point
- 379.79 °C · 379.79°C (rough estimate)
- Density
- 1.1513 · 1.1513 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.59 · 10.59±0.10(Predicted)
- color
- White to Light Beige
- BRN
- 3550536 · 3550536
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- OB1085000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
Uses2-AMINO-5-BENZOYL-BENZIMIDAZOLE is a novel heterocyclic NF-κB inhibitor used in pharmaceutical compositions.
UsesThe minor urinary metabolite of Mebendazole (M200500) in man. Mebendazole impurity.
Upstream & downstream products
Downstream products
Suppliers36 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]
Syntechem Co.,Ltd[email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
Related reactions
2 records
Compound notes
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