Home Cart 0 Sign in  
X

[ CAS No. 13781-37-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 13781-37-8
Chemical Structure| 13781-37-8
Chemical Structure| 13781-37-8
Structure of 13781-37-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 13781-37-8 ]

Related Doc. of [ 13781-37-8 ]

Alternatived Products of [ 13781-37-8 ]

Product Details of [ 13781-37-8 ]

CAS No. :13781-37-8 MDL No. :MFCD13180547
Formula : C10H7IS Boiling Point : -
Linear Structure Formula :- InChI Key :DHRIQSGKMRCNIU-UHFFFAOYSA-N
M.W : 286.13 Pubchem ID :11000622
Synonyms :

Calculated chemistry of [ 13781-37-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.47
TPSA : 28.24 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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 5.19
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.71
Solubility : 0.00552 mg/ml ; 0.0000193 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.0163 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00213 mg/ml ; 0.00000745 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 13781-37-8 ]

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 [ 13781-37-8 ]

* 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 [ 13781-37-8 ]
  • Downstream synthetic route of [ 13781-37-8 ]

[ 13781-37-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 825-55-8 ]
  • [ 13781-37-8 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 14, p. 2773 - 2780
[2] Chemistry - A European Journal, 2017, vol. 23, # 15, p. 3743 - 3754
[3] Tetrahedron, 1997, vol. 53, # 30, p. 10357 - 10400
[4] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 1, p. 25 - 29
[5] Roczniki Chemii, vol. 5, p. 70[6] Chem. Zentralbl., 1926, vol. 97, # II, p. 2905
  • 2
  • [ 98-80-6 ]
  • [ 13781-37-8 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 15, p. 3743 - 3754
  • 3
  • [ 13781-37-8 ]
  • [ 19163-24-7 ]
Reference: [1] Biochemische Zeitschrift, 1937, vol. 292, p. 368
Same Skeleton Products
Historical Records