Home Cart 0 Sign in  
X

[ CAS No. 873-76-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 873-76-7
Chemical Structure| 873-76-7
Chemical Structure| 873-76-7
Structure of 873-76-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 873-76-7 ]

Related Doc. of [ 873-76-7 ]

Alternatived Products of [ 873-76-7 ]
Product Citations

Product Details of [ 873-76-7 ]

CAS No. :873-76-7 MDL No. :MFCD00004652
Formula : C7H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :PTHGDVCPCZKZKR-UHFFFAOYSA-N
M.W : 142.58 Pubchem ID :13397
Synonyms :

Calculated chemistry of [ 873-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.58
TPSA : 20.23 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.586 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.39 mg/ml ; 0.00977 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.217 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 873-76-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 873-76-7 ]

* 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 [ 873-76-7 ]
  • Downstream synthetic route of [ 873-76-7 ]

[ 873-76-7 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 873-76-7 ]
  • [ 16687-61-9 ]
Reference: [1] Journal of Chemical Research, 2017, vol. 41, # 1, p. 25 - 29
  • 2
  • [ 104-88-1 ]
  • [ 104-86-9 ]
  • [ 873-76-7 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
[2] Tetrahedron, 2008, vol. 64, # 7, p. 1213 - 1217
  • 3
  • [ 873-76-7 ]
  • [ 104-86-9 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 9, p. 1993 - 1997
[2] Organic Letters, 2014, vol. 16, # 2, p. 484 - 487
[3] Organic Letters, 2014, vol. 16, # 17, p. 4424 - 4427
  • 4
  • [ 623-03-0 ]
  • [ 21913-13-3 ]
  • [ 104-86-9 ]
  • [ 873-76-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 8, p. 2097 - 2101
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 8, p. 2097 - 2101
  • 5
  • [ 619-56-7 ]
  • [ 104-86-9 ]
  • [ 873-76-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 2, p. 402 - 404
  • 6
  • [ 873-76-7 ]
  • [ 25026-34-0 ]
Reference: [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
  • 7
  • [ 141-97-9 ]
  • [ 57-13-6 ]
  • [ 873-76-7 ]
  • [ 5948-71-0 ]
YieldReaction ConditionsOperation in experiment
82%
Stage #1: With T3P; dimethyl sulfoxide In ethyl acetate at 20℃; Inert atmosphere; Green chemistry
Stage #2: at 60 - 70℃; Inert atmosphere; Green chemistry
General procedure: To a solution of alcohol (1.0 mmol) in a mixture of solvents ethyl acetate (4 mL) and DMSO (2 mL), was added T3P® (2 mmol, 50 percent solution in ethyl acetate), the resulting reaction mixture was stirred at room temperature for 1-2 h under nitrogen atmosphere. The reaction was monitored by TLC. β-ketoester/β-oxodithioester (1.0 mmol) and urea (1.5 mmol) were added and stirred further 4-6 h at 60-70 °C. After completion of the reaction, solvent was evaporated and mixture was poured into crushed ice. Stirring was continued for several minutes. The solid product was filtered, washed with cold water and recrystallized from ethanol to get pure product.
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 6994 - 6998
[2] Heterocycles, 2005, vol. 65, # 4, p. 767 - 773
[3] Chemistry Letters, 2014, vol. 43, # 2, p. 178 - 180
  • 8
  • [ 873-76-7 ]
  • [ 5948-71-0 ]
Reference: [1] Letters in Organic Chemistry, 2018, vol. 15, # 4, p. 241 - 245
  • 9
  • [ 873-76-7 ]
  • [ 790-41-0 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[2] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 10
  • [ 10442-39-4 ]
  • [ 873-76-7 ]
  • [ 140-53-4 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 7, p. 2562 - 2564
  • 11
  • [ 873-76-7 ]
  • [ 140-53-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2006, vol. 79, # 7, p. 1106 - 1117
[2] Chemistry Letters, 2004, vol. 33, # 9, p. 1192 - 1193
[3] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
  • 12
  • [ 106-43-4 ]
  • [ 2420-26-0 ]
  • [ 5306-98-9 ]
  • [ 615-74-7 ]
  • [ 104-88-1 ]
  • [ 873-76-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 4, p. 551 - 556
  • 13
  • [ 899426-20-1 ]
  • [ 16251-45-9 ]
  • [ 873-76-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 14
  • [ 66230-04-4 ]
  • [ 1745-18-2 ]
  • [ 622-98-0 ]
  • [ 1875-88-3 ]
  • [ 2012-74-0 ]
  • [ 23853-78-3 ]
  • [ 3739-38-6 ]
  • [ 938-95-4 ]
  • [ 39515-51-0 ]
  • [ 873-76-7 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2015, vol. 26, # 9, p. 1831 - 1837
  • 15
  • [ 873-76-7 ]
  • [ 874-89-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 38, p. 10035 - 10039[2] Angew. Chem., 2013, vol. 125, # 38, p. 10219 - 10223
  • 16
  • [ 873-76-7 ]
  • [ 874-89-5 ]
Reference: [1] Organometallics, 2013, vol. 32, # 12, p. 3537 - 3543
  • 17
  • [ 1126-46-1 ]
  • [ 4068-78-4 ]
  • [ 22717-55-1 ]
  • [ 873-76-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 7, p. 1251 - 1259
  • 18
  • [ 873-76-7 ]
  • [ 73183-34-3 ]
  • [ 302348-51-2 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 25, p. 13643 - 13648
  • 19
  • [ 1692-25-7 ]
  • [ 873-76-7 ]
  • [ 127406-55-7 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 26, p. 10235 - 10247
  • 20
  • [ 5720-06-9 ]
  • [ 873-76-7 ]
  • [ 421553-62-0 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 26, p. 10235 - 10247
  • 21
  • [ 873-76-7 ]
  • [ 73183-34-3 ]
  • [ 517920-59-1 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 5, p. 1204 - 1207
  • 22
  • [ 873-76-7 ]
  • [ 375854-57-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 9, p. 1463 - 1467
  • 23
  • [ 873-76-7 ]
  • [ 1268524-70-4 ]
Reference: [1] Patent: , 2016, ,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 873-76-7 ]

Aryls

Chemical Structure| 873-63-2

[ 873-63-2 ]

3-Chlorobenzyl alcohol

Similarity: 0.97

Chemical Structure| 60211-57-6

[ 60211-57-6 ]

3,5-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 1805-32-9

[ 1805-32-9 ]

3,4-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 34145-05-6

[ 34145-05-6 ]

(2,5-Dichlorophenyl)methanol

Similarity: 0.89

Chemical Structure| 17849-38-6

[ 17849-38-6 ]

2-Chlorobenzyl alcohol

Similarity: 0.89

Chlorides

Chemical Structure| 873-63-2

[ 873-63-2 ]

3-Chlorobenzyl alcohol

Similarity: 0.97

Chemical Structure| 60211-57-6

[ 60211-57-6 ]

3,5-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 1805-32-9

[ 1805-32-9 ]

3,4-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 34145-05-6

[ 34145-05-6 ]

(2,5-Dichlorophenyl)methanol

Similarity: 0.89

Chemical Structure| 17849-38-6

[ 17849-38-6 ]

2-Chlorobenzyl alcohol

Similarity: 0.89

Alcohols

Chemical Structure| 873-63-2

[ 873-63-2 ]

3-Chlorobenzyl alcohol

Similarity: 0.97

Chemical Structure| 60211-57-6

[ 60211-57-6 ]

3,5-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 1805-32-9

[ 1805-32-9 ]

3,4-Dichlorobenzyl alcohol

Similarity: 0.94

Chemical Structure| 34145-05-6

[ 34145-05-6 ]

(2,5-Dichlorophenyl)methanol

Similarity: 0.89

Chemical Structure| 17849-38-6

[ 17849-38-6 ]

2-Chlorobenzyl alcohol

Similarity: 0.89