Home Cart 0 Sign in  
X

[ CAS No. 5367-28-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5367-28-2
Chemical Structure| 5367-28-2
Chemical Structure| 5367-28-2
Structure of 5367-28-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5367-28-2 ]

Related Doc. of [ 5367-28-2 ]

Alternatived Products of [ 5367-28-2 ]

Product Details of [ 5367-28-2 ]

CAS No. :5367-28-2 MDL No. :MFCD00024579
Formula : C7H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NSMZCUAVEOTJDS-UHFFFAOYSA-N
M.W : 171.58 Pubchem ID :79329
Synonyms :

Calculated chemistry of [ 5367-28-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.24
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.065 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0135 mg/ml ; 0.0000787 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.287 mg/ml ; 0.00167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 5367-28-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5367-28-2 ]

* 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.

  • Upstream synthesis route of [ 5367-28-2 ]
  • Downstream synthetic route of [ 5367-28-2 ]

[ 5367-28-2 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 108-41-8 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
YieldReaction ConditionsOperation in experiment
14% With sulfuric acid; nitric acid In acetic acid at 0 - 20℃; for 24 h; Concentrated nitric acid (16 mL) was slowly added, at 0° C., to a solution of 3-chlorotoluene (3 mL, 25.4 mmol) and concentrated sulfuric acid (6 mL) in glacial acetic acid (20 mL) and the resulting mixture was stirred for 24 hours allowing the temperature to rise until room temperature. The reaction mixture was then poured into ice-water and partitioned between water and diethyl ether. The aqueous phase was separated and extracted twice with diethyl ether ; the combined organic extracts were washed with water and brine, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure. The yellow oily residue was purified on a silica gel plug and twice by flash chromatography to give 1.22 g (14percent yield) of 2-chloro-4-methyl-1-nitro-benzene as a yellow oil and 3.39 g (39percent yield) of 4-chloro-2-methyl-1-nitro-benzene.
Reference: [1] Patent: US2012/15962, 2012, A1, . Location in patent: Page/Page column 83
[2] Chemische Berichte, 1900, vol. 33, p. 2505
[3] Bulletin de la Societe Chimique de France, 1900, vol. <3> 23, p. 838[4] Chemische Berichte, 1900, vol. 33, p. 2505,2506
  • 2
  • [ 108-41-8 ]
  • [ 7697-37-2 ]
  • [ 5367-26-0 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
Reference: [1] Journal of the American Chemical Society, 1916, vol. 38, p. 1330
[2] Recueil des Travaux Chimiques des Pays-Bas, 1913, vol. 32, p. 309
  • 3
  • [ 108-41-8 ]
  • [ 7697-37-2 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2505
  • 4
  • [ 5367-28-2 ]
  • [ 635-21-2 ]
Reference: [1] Asian Journal of Chemistry, 2013, vol. 25, # 2, p. 1039 - 1042
  • 5
  • [ 5367-28-2 ]
  • [ 2516-95-2 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 3330
[2] Asian Journal of Chemistry, 2013, vol. 25, # 2, p. 1039 - 1042
  • 6
  • [ 5367-28-2 ]
  • [ 31577-25-0 ]
Reference: [1] Polish Journal of Chemistry, 1978, vol. 52, p. 947 - 951
[2] Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 119 - 122
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 9, p. 2588 - 2599
  • 7
  • [ 108-41-8 ]
  • [ 5367-26-0 ]
  • [ 5367-28-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1913, vol. 32, p. 309
  • 8
  • [ 108-41-8 ]
  • [ 7697-37-2 ]
  • [ 5367-26-0 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
Reference: [1] Journal of the American Chemical Society, 1916, vol. 38, p. 1330
[2] Recueil des Travaux Chimiques des Pays-Bas, 1913, vol. 32, p. 309
  • 9
  • [ 108-41-8 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
YieldReaction ConditionsOperation in experiment
14% With sulfuric acid; nitric acid In acetic acid at 0 - 20℃; for 24 h; Concentrated nitric acid (16 mL) was slowly added, at 0° C., to a solution of 3-chlorotoluene (3 mL, 25.4 mmol) and concentrated sulfuric acid (6 mL) in glacial acetic acid (20 mL) and the resulting mixture was stirred for 24 hours allowing the temperature to rise until room temperature. The reaction mixture was then poured into ice-water and partitioned between water and diethyl ether. The aqueous phase was separated and extracted twice with diethyl ether ; the combined organic extracts were washed with water and brine, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure. The yellow oily residue was purified on a silica gel plug and twice by flash chromatography to give 1.22 g (14percent yield) of 2-chloro-4-methyl-1-nitro-benzene as a yellow oil and 3.39 g (39percent yield) of 4-chloro-2-methyl-1-nitro-benzene.
Reference: [1] Patent: US2012/15962, 2012, A1, . Location in patent: Page/Page column 83
[2] Chemische Berichte, 1900, vol. 33, p. 2505
[3] Bulletin de la Societe Chimique de France, 1900, vol. <3> 23, p. 838[4] Chemische Berichte, 1900, vol. 33, p. 2505,2506
  • 10
  • [ 611-23-4 ]
  • [ 5367-28-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 24, p. 6210 - 6213
  • 11
  • [ 676-58-4 ]
  • [ 100-00-5 ]
  • [ 5367-28-2 ]
  • [ 614-26-6 ]
Reference: [1] Journal of Organometallic Chemistry, 2001, vol. 624, # 1-2, p. 167 - 171
  • 12
  • [ 108-41-8 ]
  • [ 5367-26-0 ]
  • [ 5367-28-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1913, vol. 32, p. 309
  • 13
  • [ 121-14-2 ]
  • [ 5367-28-2 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 3330
  • 14
  • [ 43192-03-6 ]
  • [ 5367-28-2 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 3330
  • 15
  • [ 2028-72-0 ]
  • [ 5367-28-2 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2505
  • 16
  • [ 108-41-8 ]
  • [ 7697-37-2 ]
  • [ 5367-26-0 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
Reference: [1] Journal of the American Chemical Society, 1916, vol. 38, p. 1330
[2] Recueil des Travaux Chimiques des Pays-Bas, 1913, vol. 32, p. 309
  • 17
  • [ 611-05-2 ]
  • [ 5367-28-2 ]
Reference: [1] Journal of the Chemical Society, 1907, vol. 91, p. 974
  • 18
  • [ 108-41-8 ]
  • [ 7697-37-2 ]
  • [ 5367-28-2 ]
  • [ 38939-88-7 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2505
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5367-28-2 ]

Aryls

Chemical Structure| 69383-68-2

[ 69383-68-2 ]

1-Chloro-2,4-dimethyl-5-nitrobenzene

Similarity: 0.96

Chemical Structure| 219312-44-4

[ 219312-44-4 ]

5-Chloro-2-methyl-3-nitroaniline

Similarity: 0.91

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.91

Chemical Structure| 5367-26-0

[ 5367-26-0 ]

3-Chloro-2-nitrotoluene

Similarity: 0.90

Chemical Structure| 73033-58-6

[ 73033-58-6 ]

(5-Chloro-2-nitrophenyl)methanol

Similarity: 0.90

Chlorides

Chemical Structure| 69383-68-2

[ 69383-68-2 ]

1-Chloro-2,4-dimethyl-5-nitrobenzene

Similarity: 0.96

Chemical Structure| 219312-44-4

[ 219312-44-4 ]

5-Chloro-2-methyl-3-nitroaniline

Similarity: 0.91

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.91

Chemical Structure| 5367-26-0

[ 5367-26-0 ]

3-Chloro-2-nitrotoluene

Similarity: 0.90

Chemical Structure| 73033-58-6

[ 73033-58-6 ]

(5-Chloro-2-nitrophenyl)methanol

Similarity: 0.90

Nitroes

Chemical Structure| 69383-68-2

[ 69383-68-2 ]

1-Chloro-2,4-dimethyl-5-nitrobenzene

Similarity: 0.96

Chemical Structure| 219312-44-4

[ 219312-44-4 ]

5-Chloro-2-methyl-3-nitroaniline

Similarity: 0.91

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.91

Chemical Structure| 5367-26-0

[ 5367-26-0 ]

3-Chloro-2-nitrotoluene

Similarity: 0.90

Chemical Structure| 73033-58-6

[ 73033-58-6 ]

(5-Chloro-2-nitrophenyl)methanol

Similarity: 0.90