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Chemical Structure| 79349-82-9 Chemical Structure| 79349-82-9
Chemical Structure| 79349-82-9

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CAS No.: 79349-82-9

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Product Details of [ 79349-82-9 ]

CAS No. :79349-82-9
Formula : C9H10N2O3S
M.W : 226.25
SMILES Code : O=C(C(N12)=C(C=C)CS[C@]2([H])[C@H](N)C1=O)O
MDL No. :MFCD07782149
InChI Key :GQLGFBRMCCVQLU-SVGQVSJJSA-N
Pubchem ID :7280824

Safety of [ 79349-82-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 79349-82-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 0
Fraction Csp3 0.33
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 59.28
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

108.93 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.78
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-2.78
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-0.63
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.21
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.33
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.55

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.64
Solubility 989.0 mg/ml ; 4.37 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

1.05
Solubility 2520.0 mg/ml ; 11.1 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.15
Solubility 317.0 mg/ml ; 1.4 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-9.65 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 4.08

Application In Synthesis of [ 79349-82-9 ]

* 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 [ 79349-82-9 ]

[ 79349-82-9 ] Synthesis Path-Downstream   1~3

  • 1
  • 2-(Z)-(2-aminothiazol-4-yl)-2-hydroxyiminoacetic acid chloride/hydrochloride [ No CAS ]
  • [ 79349-82-9 ]
  • [ 91832-40-5 ]
  • 2
  • [ 104797-47-9 ]
  • [ 79349-82-9 ]
  • [ 91832-40-5 ]
YieldReaction ConditionsOperation in experiment
88.6% In a dry reaction flask, add 22.6g 7-AVCA, 43g cefdinir side chain active ester and 150 ml tetrahydrofuran. Control temperature 20 C-23 C. Add dropwise 12g triethylamine. Stir the reaction for 5h. HPLC measured end point of the reaction. After the reaction is complete, add 200 ml dichloromethane, anisole 30 ml. Cool to -25 C- -20 C. Place the dry hydrogen chloride gas. After about 1.5h, HPLC measured end point of the reaction. After the reaction, through N2In the system away excess hydrogen chloride gas, the temperature of not more than 0 C, dropwise 5% of K2CO3, Control pH value is 5.5 - 6.0, layered, in the aqueous phase by adding 80mLCH2Cl2Extraction, layered, in the aqueous phase by adding 2g activated carbon to decolorize 1h, filtering, adding water 400 ml, for 2 mol/L hydrochloric acid to adjust the pH value to 2.2 - 2.4, temperature control 25 C -28 C, nourishing crystal 2h after filtering, washing, alcohol washing, drying, to obtain cefdinir 35g, yield 88.6%, purity of 99.2%.
10.0 grams (44.2 mmol) of 7-amino-3-vinyl-3-cephem-4-carboxylic acid and 18.0 grams ( 44.7mmol) of (Z) - (2-amionthiazol-4-yl) -2-acetoxyiminoacetic acid 2- benzothiazolyl thioester were suspended in 100ml tetrahydrofuran and 40 ml DM water at room temperature and 4.7 grams (46.5mmol) of triethylamine was added. Then, the reaction mixture was stirred for 4-6 hrs at ambient temperature and 70 ml dichloromethane was added to reaction mixture and stirred for 10-30 minutes. Layers were separated and the aqueous layer treated with carbon, filtered, adjusted to pH 8.0- 8.2 with potassium carbonate solution, and the mixture stirred for 30-45 minutes at room temperature. The pH of the solution adjusted to 2-2.5 with sulfuric acid. The product obtained was filtered off, washed with water and dried to obtain 7-(Z)-[2-(2- amino-thiazol-4-yl)-2-hydroxyiminoacetamido]-3-vinyl-3-cephem-4-carboxylic acid in a purity of 95%.
Example 1; Step-I:T-Amino-S-vinyl-S-cephem^-carboxylic acid (40 gm) and 2-mercapto-1 ,3- benzothiazolyl-(Z)-2-(2-aminothiazol-4-yl)-2-(acetyloxyimino)-acetate (80 gm) are added to tetrahydrofuran (400 ml), stirred for 10 minutes, water (200 ml) is added at 250C and then the contents are cooled to 15 - 200C. Triethylamine (20 gm) is added and stirred for 3 - 4 hours at 15 - 200C. To the reaction mass methylenedichloride (400 ml) is added at 15 - 200C, stirred for 15 minutes and separated the organic layer. Aqueous layer is treated with activated carbon (4 gm) for 30 minutes while degassing. Filtered over hyflo bed and adjusted the pH of the aqueous layer to 8.1 - 8.5 with K2CO3 solution. Ammonium chloride (26.5 gm) is added and stirred at 20 - 250C for 30 minutes while maintaining the pH at 8.0 - 8.2. The temperature is raised to 35 - 400C, pH is adjusted to 2.4 - 2.5 with 50% sulfuric acid and stirred for 2 hours at the same temperature. Filtered EPO <DP n="7"/>the solid, washed with water (400 ml) and dried under vacuum at 40 - 45 C to give 60 gm of crude cefdinir (HPLC purity: 98.1%).
  • 3
  • [ 79349-82-9 ]
  • [ 143183-03-3 ]
  • [ 91832-40-5 ]
YieldReaction ConditionsOperation in experiment
85.8% In a dry reaction flask, add 30g 7-AVCA, 85g cefdinir side chain active ester and 100 ml dimethylacetamide. Control temperature at 15 C -20 C. Add dropwise 30g triethylamine. Stir the reaction for 4h. The reaction completely becomes clear. After the reaction is complete, add 250 ml dichloromethane. Lower the temperature to -15 C - -10 C. Add 50 ml anisole. Place dry hydrogen chloride gas. After about 2h, HPLC measured end point of the reaction, the reaction after the end of the, through N2Away excess hydrogen chloride gas in the system. Then add 100 ml H2O, dropping 10% of Na2CO3Solution, adjusting the pH value of 5.5 - 6.0, the temperature does not exceed 5 C, layered. The aqueous phase is then added to 100 ml CH2Cl2Extraction, layered, add aqueous 3g decolorized with active carbon, the decolorization 1h after filtering, adding 500 ml water, for 2 mol/L hydrochloric acid to adjust the pH value to 2.2 - 2.4, temperature control 20 C -25 C, nourishing crystal 2h after filtering, washing, alcohol washing, drying, to obtain cefdinir 45g, yield 85.8%, the purity is ? 99%.
 

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