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22994-85-0 molecular structure
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N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide

ChemBase ID: 146922
Molecular Formular: C12H12N4O3
Molecular Mass: 260.24868
Monoisotopic Mass: 260.09094026
SMILES and InChIs

SMILES:
c1ccc(cc1)CNC(=O)Cn1ccnc1[N+](=O)[O-]
Canonical SMILES:
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChI:
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
InChIKey:
CULUWZNBISUWAS-UHFFFAOYSA-N

Cite this record

CBID:146922 http://www.chembase.cn/molecule-146922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide
IUPAC Traditional name
benznidazole
Synonyms
N-Benzyl-2-nitro-1H-imidazole-1-acetamide
2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide
N-Benzyl-2-nitro-Imidazole-1-acetamide
Benznidazole
Benzonidazol
Benzonidazole
N-Benzyl-2-nitroimidazol-1-yl-acetamide
NSC 299972
Radanil
Ro 07-1051
Ro 71051
Rochagan
Benznidazole
苄哒唑
CAS Number
22994-85-0
MDL Number
MFCD00243089
PubChem SID
162241114
24866267
PubChem CID
31593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.404373  H Acceptors
H Donor LogD (pH = 5.5) 1.3218759 
LogD (pH = 7.4) 1.3218759  Log P 1.3218759 
Molar Refractivity 68.1236 cm3 Polarizability 25.411263 Å3
Polar Surface Area 92.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189-192 °C(lit.) expand Show data source
RTECS
NI3340000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H12N4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 419656 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - B197925 external link
Benznidazole (BNZ) is traditionally used to treat Chagas disease caused by Trypanosoma cruzi. The drugs used for the treatment of this disease, Nifurtimox and Benznidazole, are toxic and present severe side effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Abuin, G., et al.: Mol. Biochem. Parasitol ., 35, 229 (1989)
  • • Arora, P., et al.: J. Biol. Chem., 270, 6042 (1989)
  • • Campos, M., et al.: J. Immunol., 167, 416 (1989)
  • • Faundez, M., et al.: Antimicrob. Agents Chemother., 49, 126 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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