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Chemical Structure| 536-40-3 Chemical Structure| 536-40-3

Structure of 536-40-3

Chemical Structure| 536-40-3

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CAS No.: 536-40-3

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Product Details of [ 536-40-3 ]

CAS No. :536-40-3
Formula : C7H7ClN2O
M.W : 170.60
SMILES Code : O=C(NN)C1=CC=C(Cl)C=C1
MDL No. :MFCD00007603
InChI Key :PKBGHORNUFQAAW-UHFFFAOYSA-N
Pubchem ID :10816

Safety of [ 536-40-3 ]

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

Computational Chemistry of [ 536-40-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 42.35
TPSA ?

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

55.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.44
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

1.18
Log Po/w (WLOGP)?

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

0.94
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.

1.73
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

0.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.23

Water Solubility

Log S (ESOL):?

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

-1.91
Solubility 2.09 mg/ml ; 0.0122 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.93
Solubility 1.99 mg/ml ; 0.0117 mol/l
Class?

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

Very 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

-2.65
Solubility 0.383 mg/ml ; 0.00224 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

 Yes
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.

-6.5 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

2.0 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)

 1.08

Application In Synthesis of [ 536-40-3 ]

* 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 [ 536-40-3 ]

[ 536-40-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 92-55-7 ]
  • [ 536-40-3 ]
  • [ 99979-15-4 ]
  • 2
  • [ 18362-30-6 ]
  • [ 536-40-3 ]
  • [ 1235716-59-2 ]
YieldReaction ConditionsOperation in experiment
95% In ethanol; at 60℃; for 16h; Example 8Preparation of 4-chlorobenzoic acid [1-(2-chloro-6-hydroxyphenyl)-methylidene]-hydrazide (Compound 70) A suspension of <strong>[18362-30-6]2-chloro-6-hydroxybenzaldehyde</strong> (0.10 g, 0.64 mmol) and 4-chlorobenzoic acid hydrazide (0.10 g, 0.61 mmol) in EtOH (3 mL) was agitated and heated to 60° C. for 16 h. The reaction mixture was cooled to room temperature and H2O (1-2 mL) was added portionwise to precipitate the product. The solid was collected via suction filtration and rinsed with ethanol to furnish the title compound as an off-white solid (0.18 g, 95percent): mp 273-277° C.; 1H NMR (400 MHz, DMSO-d6) delta 12.53 (s, 1H), 12.51 (s, 1H), 9.04 (s, 1H), 8.03-7.95 (m, 2H), 7.71-7.63 (m, 2H), 7.34 (t, J=8.2 Hz, 1H), 7.07 (dd, J=7.9, 0.9 Hz, 1H), 6.96 (d, J=8.2 Hz, 1H); ESIMS m/z 309 ([M+H]+), 307 ([M-H]-).
  • 3
  • [ 92-55-7 ]
  • [ 536-40-3 ]
  • [ 99979-15-4 ]
YieldReaction ConditionsOperation in experiment
79% With sulfuric acid; acetic acid; In methanol; water; for 1h;Reflux; General procedure: Compounds of series I were synthesized by refluxing <strong>[92-55-7]5-nitro-2-furaldehyde diacetate</strong> 98% (5 mmol) and benzhydrazides (3) (5 mmol) in water, sulphuric acid, acetic acid, and methanol (8:7:8:20 v/v) for 1 h. After cooling, the mixture was poured into cold water to precipitate the azomethine derivatives 20(see structural elucidation of the compounds of series I in Supplementary data, p. S2).
  • 4
  • [ 92-55-7 ]
  • [ 536-40-3 ]
  • [ 1391119-91-7 ]
  • 5
  • [ 42906-19-4 ]
  • [ 536-40-3 ]
  • [ 1612251-95-2 ]
YieldReaction ConditionsOperation in experiment
91.3% With acetic acid; In ethanol; at 70℃; for 5h; General procedure: The Compound I (0.79 mmol)was dissolved in 10 mL of absolute ethanol. Then the mixture of R2-CHO (0.66 mmol), 10 mL acetic acid and 3 mL absolute ethanol was added dropwise at 70 °C. The mixture was refluxed for 5 h. The solvent was evaporated. The crude product was purified by flash chromatography (neutral Al2O3). 4-[N,N-di(4-tolyl)amino]benzaldehyde 4-chlorobenzoylhydrazone (III-1): yield (91.3percent). Melting point: 114.2-117.6 °C. IR(KBr, cm-1): 3446 (gamma -NH-), 3090, 3027, 2920, 1654, 1598, 1564, 1506, 1273, 817. 1H NMR (CDCl3, 400 MHz, ppm): 7.79(d, 1H, J = 6.8 Hz), 7.71-7.69(q, 1H), 7.55-7.52(q, 2H), 7.49(s, 1H, -N=CH-), 7.43(d, 2H, J = 7.6 Hz), 7.26(s, 1H), 7.10(d, 4H, J 8.0 Hz), 7.01(d, 4H, J = 8.0 Hz), 6.94(d, 2H, J = 8.4 Hz), 2.33(s, 6H, -CH3). 13C NMR (CDCl3, 100 MHz, ppm): 153.8, 144.3, 139.3, 133.8, 130.9, 130.1, 129.1, 128.8, 125.6, 122.2, 120.2, 20.9. HR-ESIMS (m/z, [M + H]+) calcd. for C28H25ON3Cl+ 454.1681, found 454.1679.
  • 6
  • [ 536-40-3 ]
  • [ 175205-39-7 ]
  • 1-[(4′-chlorophenyl)carbonyl-4-(5″-fluoro-2″-methylphenyl)]thiosemicarbazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In ethanol; at 80℃; General procedure: The reaction mixture containing 4-chlorophenyl hydrazide(0.5 mmol) and aryl isothiocyanate (0.5 mmol) in absolute ethanol(10 mL) was refluxed at 80 C for 20-30 min and monitored throughTLC. Precipitates were appeared in the reaction mixture which werefiltered and washed with hot hexane then cold ethanol [37]. Productwas dried in vacuum and collected. All compounds 1-25 were characterizedby spectroscopic techniques such as EI-MS and 1H NMR.Spectral data of all compounds are as follows.
  • 7
  • [ 40004-69-1 ]
  • [ 536-40-3 ]
  • N′-(4-chlorobenzoyl)-2-methylthiazole-5-carbohydrazide [ No CAS ]
  • 8
  • [ 14190-59-1 ]
  • [ 536-40-3 ]
  • N'-(4-chlorobenzoyl)thiazole-2-carbohydrazide [ No CAS ]
  • 9
  • [ 536-40-3 ]
  • [ 143982-40-5 ]
  • 4-chloro-N'-((imidazo[1,2-a]pyrimidin-2-yl)methylene) benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In ethanol; for 5.0h;Reflux; General procedure: To a stirred solution of compound 3 (100 mg, 0.30 mmol) in ethanol was added corresponding benzohydrazides (1.0 mmol) and refluxed for 5 h. The reaction medium was poured into water and extracted with ethyl acetate. The organic layer was washed with water followed by brine solution, dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure, to obtain the pure compounds.
  • 10
  • [ 536-40-3 ]
  • [ 75279-55-9 ]
  • 3-(2-chloro-6-fluorobenzyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole [ No CAS ]
  • 11
  • [ 2631-77-8 ]
  • [ 536-40-3 ]
  • 4-chloro-N'-(2-hydroxy-3,5-diiodobenzyl)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With sodium cyanoborohydride; acetic acid; In tetrahydrofuran; methanol; for 52h;Reflux; An appropriate 4-halogenobenzohydrazide (1 mmol) was dissolved in 7 mL of a mixture of THF with MeOH (1:1, v/v), followed by addition of <strong>[2631-77-8]3,5-diiodosalicylaldehyde</strong> (411.3 mg, 1.1 mmol). After a complete dissolution, sodium cyanoborohydride (100 mg; 1.6 mmol) and glacial acetic acid (100 μL) were added. The mixture was heated under reflux for 4 h and then let stir for 48 h at room temperature. After this time, the reaction mixture was diluted with distilled water and let stir for 30 min. Then, the mixture was evaporated to dryness and suspended in a small volume of MeOH. After additional 2 h, the resulted precipitate was filtered off and dried to provide pure product. 4-Chloro-N′-(2-hydroxy-3,5-diiodobenzyl)benzohydrazide 4c. White solid; yield 68%; mp 256.5-259C. IR (ATR): 3227 (N-H), 1656 (CO-NH) cm-1. 1H NMR (500 MHz, THF-d8): δ 11.41 (1H, s, OH), 8.33 (1H, s, CONH), 8.04 (1H, d, J=2.0Hz, H4), 7.91 (2H, d, J=8.1Hz, H2, H6), 7.63 (1H, d, J=2.1Hz, H6), 7.52 (2H, d, J=8.2Hz, H3, H5), 4.12 (1H, s, NH), 2.59 (2H, s, CH2). 13C NMR (126 MHz, THF): δ 162.79, 158.66, 148.33, 148.01, 139.91, 130.14, 129.81, 129.55, 121.12, 87.51, 80.69, 51.93. Anal. Calcd for C14H11ClI2N2O2 (528.51): C 31.82, H 2.10, N 5.30, found: C 31.88, H 2.12, N 5.25.
 

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