CAS 16773-42-5|1-(3-氯-2-羟丙基)-2-甲基-5-硝基咪唑|1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol|1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole|Ornidazole|奥硝唑|ornidazole|1-Chl...

General Information

Structure

Molecular Formula

C₇H₁₀ClN₃O₃

Molecular Mass

219.6256

Exact Mass

219.04106888

Charge

InChI

InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

InChIKey

IPWKIXLWTCNBKN-UHFFFAOYSA-N

Canonic Smiles

ClCC(Cn1c(C)ncc1[N+](=O)[O-])O

Isomeric Smiles

c1(n(c(nc1)C)CC(O)CCl)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

13.874782

H Acceptors

H Donor

LogD (pH = 5.5)

0.26448184

LogD (pH = 7.4)

0.26494068

Log P

0.2649467

Molar Refractivity

49.2298

Polarizability

18.90888

Polar Surface Area

81.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-(3-氯-2-羟丙基)-2-甲基-5-硝基咪唑1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazoleOrnidazole奥硝唑1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanolTiberal1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-olDanubialMadelenBetiralKolpicidα-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanolNSC 95075Ro 7-0207OrnidalBiteralTinerolTibalORNIDAZOLE1-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole1(3-chloro-2-hydroxypropyl)-2-methyl-5-nitro imidazole

IUPAC name

1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

IUPAC Traditional name

ornidazole 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol madelen

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

EC Number

CAS Number

PubChem CID

Registration numbers

Properties

Pharmacology Properties

Mechanism of Action

Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms

Target

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02155999

(1-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole)

TRC

O688500

Anti-infective.

Molecule Details

References

PubChem Literature

From Data Sources

• Grunberg, E, et al.: Proc. Soc. Exp. Biol. Med., 133, 490 (1970)

• Schwartz, D.E., et al.: Chemotherapy, 22, 19 (1970)

• Hoffer, M., et al.: J. Med. Chem., 17, 1019 (1970)

• Hoffer, M. et al., J. Med. Chem., 1974, 17, 1019, (synth, pharmacol)

• Chen, B.C. et al., Helv. Chim. Acta, 1983, 66, 1537, (N-15 nmr)

• Nagarajan, K. et al., Indian J. Chem., Sect. B, 1982, 21, 1006, (cmr, pmr, uv, ms)

• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 626

• McClain, R.M. et al., Toxicol. Appl. Pharmacol., 1988, 92, 488, (tox)

• Yeung, C.H. et al., J. Reprod. Fertil., 1995, 103, 257; 1996, 106, 231, (tox)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, OJS000

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

IUPAC Traditional name

ornidazole 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol madelen

Registration numbers

MDL Number

PubChem SID

EC Number

CAS Number

PubChem CID

Molecule Details

(1-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole)

TRC

O688500

Anti-infective.

References

PubChem Literature

From Data Sources

• Grunberg, E, et al.: Proc. Soc. Exp. Biol. Med., 133, 490 (1970)

• Schwartz, D.E., et al.: Chemotherapy, 22, 19 (1970)

• Hoffer, M., et al.: J. Med. Chem., 17, 1019 (1970)

• Hoffer, M. et al., J. Med. Chem., 1974, 17, 1019, (synth, pharmacol)

• Chen, B.C. et al., Helv. Chim. Acta, 1983, 66, 1537, (N-15 nmr)

• Nagarajan, K. et al., Indian J. Chem., Sect. B, 1982, 21, 1006, (cmr, pmr, uv, ms)

• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 626

• McClain, R.M. et al., Toxicol. Appl. Pharmacol., 1988, 92, 488, (tox)

• Yeung, C.H. et al., J. Reprod. Fertil., 1995, 103, 257; 1996, 106, 231, (tox)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, OJS000

Bioactivity

PubChem BioAssay

Properties

Pharmacology Properties

Mechanism of Action

Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms

Target

Others

Molecule

ID:53482