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[ CAS No. 16773-42-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16773-42-5
Chemical Structure| 16773-42-5
Structure of 16773-42-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16773-42-5 ]

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Product Details of [ 16773-42-5 ]

CAS No. :16773-42-5 MDL No. :MFCD00057960
Formula : C7H10ClN3O3 Boiling Point : -
Linear Structure Formula :NO2CCHNC(CH3)N(CH2CH(OH)CH2Cl) InChI Key :IPWKIXLWTCNBKN-UHFFFAOYSA-N
M.W : 219.63 Pubchem ID :28061
Synonyms :
Ro 7-0207;NSC 95075;Tiberal;(±)-Ornidazole
Chemical Name :1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

Calculated chemistry of [ 16773-42-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.85
TPSA : 83.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : -0.92
Consensus Log Po/w : 0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.58
Solubility : 5.78 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 2.55 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.08
Solubility : 18.1 mg/ml ; 0.0822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 16773-42-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16773-42-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 16773-42-5 ]

[ 16773-42-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 32926-43-5 ]
  • [ 16773-42-5 ]
  • (S)-3-chloro-1-(2-methyl-5-nitro-1H-imidazol-1-yl)propane-2-yl-2-amino-3-(4-imidazolyl)propanoate hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
75.4% In the water bath, N-t-butoxycarbonyl-Nim-triphenylmethyl-histidine (22 mmol, 7.6 g) N,N'-dicyclohexylcarbodiimide (4. 4 mmol, 0.91 g), 4-dimethylamino-pyridine (2. 2 mmol, 0.3 g) And stirred with anhydrous dichloromethane (30 ml). Followed by the addition of L-ornidazole (26mmol, 5.7g) and stirred overnight at room temperature. The insoluble matter was removed by filtration, and the filtrate was evaporated to dryness. The ether was added to the residue and the insoluble impurities in the solution were removed by filtration. The filtrate was concentrated and the column was rapidly passed through ether and the product fractions were collected. The product was concentrated under reduced pressure. The resulting product was added directly to 4MHC1 / dioxane Ring solution (10ml), stirring at room temperature 1h. The solvent was distilled off under reduced pressure and concentrated to dryness. The residue was purified by HPLC (TFA) system to give product 4.3 g; compound 8 yield 75. 4percent.
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