Home Cart 0 Sign in  

[ CAS No. 773-76-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 773-76-2
Chemical Structure| 773-76-2
Structure of 773-76-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 773-76-2 ]

Related Doc. of [ 773-76-2 ]

Alternatived Products of [ 773-76-2 ]

Product Details of [ 773-76-2 ]

CAS No. :773-76-2 MDL No. :MFCD00006786
Formula : C9H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :WDFKMLRRRCGAKS-UHFFFAOYSA-N
M.W : 214.05 Pubchem ID :2722
Synonyms :

Calculated chemistry of [ 773-76-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.79
TPSA : 33.12 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) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0241 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0276 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.00924 mg/ml ; 0.0000432 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.53

Safety of [ 773-76-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 773-76-2 ]

* 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 [ 773-76-2 ]
  • Downstream synthetic route of [ 773-76-2 ]

[ 773-76-2 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 148-24-3 ]
  • [ 773-76-2 ]
  • [ 130-16-5 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 7, p. 1782 - 1788
[2] Journal of the Indian Chemical Society, 1945, vol. 22, p. 171
  • 2
  • [ 773-76-2 ]
  • [ 572-09-8 ]
  • [ 492-61-5 ]
  • [ 130-16-5 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 6, p. 2023 - 2034
  • 3
  • [ 148-24-3 ]
  • [ 773-76-2 ]
  • [ 130-16-5 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 7, p. 1782 - 1788
[2] Journal of the Indian Chemical Society, 1945, vol. 22, p. 171
  • 4
  • [ 521-74-4 ]
  • [ 773-76-2 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 37, p. 6695 - 6698
[2] Chemische Berichte, 1905, vol. 38, p. 1262
  • 5
  • [ 148-24-3 ]
  • [ 773-76-2 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 2979,2983
[2] Chemische Berichte, 1897, vol. 30, p. 2420[3] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 282
[4] Chemische Berichte, 1919, vol. 52, p. 193
[5] Chemische Berichte, 1897, vol. 30, p. 2420[6] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 282
[7] Chemische Berichte, 1888, vol. 21, p. 2979,2983
[8] RSC Advances, 2015, vol. 5, # 107, p. 88311 - 88315
[9] DRP/DRBP Org.Chem.,
  • 6
  • [ 1419402-06-4 ]
  • [ 492-61-5 ]
  • [ 773-76-2 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 6, p. 2023 - 2034
  • 7
  • [ 687638-05-7 ]
  • [ 773-76-2 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 2979,2983
[2] Chemische Berichte, 1888, vol. 21, p. 2979,2983
[3] Chemische Berichte, 1888, vol. 21, p. 2979,2983
[4] Chemische Berichte, 1888, vol. 21, p. 2979,2983
  • 8
  • [ 130-16-5 ]
  • [ 773-76-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 107, p. 88311 - 88315
  • 9
  • [ 609-89-2 ]
  • [ 56-81-5 ]
  • [ 773-76-2 ]
Reference: [1] Journal of the Indian Chemical Society, 1944, vol. 21, p. 354,356
  • 10
  • [ 88005-20-3 ]
  • [ 773-76-2 ]
Reference: [1] Journal of Inorganic and Nuclear Chemistry, [2] Journal of Inorganic and Nuclear Chemistry, 1963, vol. 25, p. 241 - 245
[3] , Gmelin Handbook: Th: SVol.E, 1.5.3, page 161 - 166,
  • 11
  • [ 83-73-8 ]
  • [ 773-76-2 ]
  • [ 112465-95-9 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 37, p. 6695 - 6698
  • 12
  • [ 123-91-1 ]
  • [ 130-26-7 ]
  • [ 7732-18-5 ]
  • [ 773-76-2 ]
  • [ 83-73-8 ]
Reference: [1] Chemische Berichte, 1952, vol. 85, p. 104,106
  • 13
  • [ 123-91-1 ]
  • [ 130-26-7 ]
  • [ 7732-18-5 ]
  • [ 773-76-2 ]
  • [ 83-73-8 ]
Reference: [1] Chemische Berichte, 1952, vol. 85, p. 104,106
Same Skeleton Products
Historical Records