Home Cart 0 Sign in  

[ CAS No. 2268-77-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2268-77-1
Chemical Structure| 2268-77-1
Structure of 2268-77-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2268-77-1 ]

Related Doc. of [ 2268-77-1 ]

Alternatived Products of [ 2268-77-1 ]

Product Details of [ 2268-77-1 ]

CAS No. :2268-77-1 MDL No. :MFCD11044826
Formula : C8H7NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :JACGKHGTBZGVMW-UHFFFAOYSA-N
M.W : 181.28 Pubchem ID :5138501
Synonyms :

Calculated chemistry of [ 2268-77-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.98
TPSA : 76.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 5.19
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.106 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0234 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0619 mg/ml ; 0.000341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 2268-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2268-77-1 ]

* 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 [ 2268-77-1 ]
  • Downstream synthetic route of [ 2268-77-1 ]

[ 2268-77-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 22695-18-7 ]
  • [ 2268-77-1 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 2395
[2] Gazzetta Chimica Italiana, 1922, vol. 52 I, p. 31
[3] Gazzetta Chimica Italiana, 1922, vol. 52 I, p. 31
  • 2
  • [ 75-15-0 ]
  • [ 95-53-4 ]
  • [ 2268-77-1 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 2395
  • 3
  • [ 140-89-6 ]
  • [ 87-63-8 ]
  • [ 2268-77-1 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 1, p. 37 - 47
  • 4
  • [ 50-00-0 ]
  • [ 95-53-4 ]
  • [ 2268-77-1 ]
Reference: [1] Patent: US1972963, 1933, ,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2268-77-1 ]

Amides

Chemical Structure| 51618-30-5

[ 51618-30-5 ]

6-Bromobenzo[d]thiazole-2(3H)-thione

Similarity: 0.78

Chemical Structure| 1849-73-6

[ 1849-73-6 ]

7-Chlorobenzo[d]thiazole-2(3H)-thione

Similarity: 0.77

Chemical Structure| 4845-58-3

[ 4845-58-3 ]

6-Nitrobenzo[d]thiazole-2(3H)-thione

Similarity: 0.75

Chemical Structure| 2182-73-2

[ 2182-73-2 ]

6-Methoxybenzo[d]thiazole-2(3H)-thione

Similarity: 0.75

Chemical Structure| 80087-71-4

[ 80087-71-4 ]

6-Fluorobenzo[d]thiazole-2(3H)-thione

Similarity: 0.71