Home Cart 0 Sign in  

[ CAS No. 5147-80-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 5147-80-8
Chemical Structure| 5147-80-8
Structure of 5147-80-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5147-80-8 ]

Related Doc. of [ 5147-80-8 ]

Alternatived Products of [ 5147-80-8 ]
Product Citations

Product Details of [ 5147-80-8 ]

CAS No. :5147-80-8 MDL No. :MFCD00052730
Formula : C6H6N2S2 Boiling Point : -
Linear Structure Formula :(CH3S)2CC(CN)2 InChI Key :FICQFRCPSFCFBY-UHFFFAOYSA-N
M.W : 170.26 Pubchem ID :99229
Synonyms :

Calculated chemistry of [ 5147-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.16
TPSA : 98.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.96 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (Ali) : -3.05
Solubility : 0.153 mg/ml ; 0.000902 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.13
Solubility : 12.6 mg/ml ; 0.0738 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 5147-80-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5147-80-8 ]

* 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 [ 5147-80-8 ]
  • Downstream synthetic route of [ 5147-80-8 ]

[ 5147-80-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 60-35-5 ]
  • [ 5147-80-8 ]
  • [ 15908-63-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 959 - 968
Recommend Products
Same Skeleton Products
Historical Records