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13182-89-3 molecular structure
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2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

ChemBase ID: 179784
Molecular Formular: C13H13N3O4
Molecular Mass: 275.26002
Monoisotopic Mass: 275.09060591
SMILES and InChIs

SMILES:
c1(n(c(nc1)C)CCOC(=O)c1ccccc1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccccc1)OCCn1c(C)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKey:
CUUCCLJJOWSASK-UHFFFAOYSA-N

Cite this record

CBID:179784 http://www.chembase.cn/molecule-179784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
IUPAC Traditional name
metronidazole benzoate
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
metrogyl
Synonyms
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
Benzoylmetronidazole
Flagyl S
Metronidazole Benzoate
2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl benzoate
CAS Number
13182-89-3
PubChem SID
164235694
PubChem CID
83213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.035522  LogD (pH = 7.4) 2.0359838 
Log P 2.0359895  Molar Refractivity 70.0383 cm3
Polarizability 26.712307 Å3 Polar Surface Area 87.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Aldehyde dehydrogenase inhibitor expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Application(s)
Antiprotozoal, antibacterial and amoebicidal agent expand Show data source
Protozoacide expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 619B, (ir)
  • • Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 84B, (nmr)
  • • Cossar, B.C. et al., Arzneim.-Forsch., 1966, 16, 23, (synth)
  • • Stambaugh, J.E. et al., Can. J. Spectrosc., 1968, 13, 134, (ir, nmr)
  • • Huether, H. et al., J. Mol. Struct., 1969, 4, 108, (nmr)
  • • Ross, W.J. et al., J. Med. Chem., 1972, 15, 1035, (pharmacol)
  • • Wearley, L.L. et al., Anal. Profiles Drug Subst., 1976, 5, 327, (rev)
  • • IARC Monog., 1977, 13, 113; Suppl. 7, 250; Suppl. 6, 399, (rev, tox)
  • • Ger. Pat., 1978, BASF, 2 718 192; CA, 90, 87453e
  • • Phillips, I. et al., Int. Congr. Symp. Ser. R. Soc. Med., (Eds.), No. 18: Metronidazole, Academic Press, N.Y., 1979, (book)
  • • Cho, M.J. et al., J. Pharm. Sci., 1982, 71, 410, (phosphate)
  • • Edwards, D.I., Antibiotics (N.Y.), 1983, 6, 121, (rev, pharmacol)
  • • McKillop, A. et al., Tetrahedron, 1983, 39, 3797, (cmr)
  • • Rosenblatt, J.E. et al., Mayo Clin. Proc., 1987, 62, 1013, (rev)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 480; 2721, (synonyms)
  • • Scully, B.E., Med. Clin. North Am., 1988, 72, 613, (rev, pharmacol)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 516
  • • Freeman, C.D. et al., Drugs, 1997, 54, 679-708, (rev)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, MMN250
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PATENTS

PATENTS

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INTERNET

INTERNET

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