Home Cart 0 Sign in  
X

[ CAS No. 201611-77-0 ] {[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+
3d Animation Molecule Structure of 201611-77-0
Chemical Structure| 201611-77-0
Chemical Structure| 201611-77-0
Structure of 201611-77-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 201611-77-0 ]

Related Doc. of [ 201611-77-0 ]

Alternatived Products of [ 201611-77-0 ]

Product Details of [ 201611-77-0 ]

CAS No. :201611-77-0 MDL No. :MFCD18252676
Formula : C16H16S2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOBJYYDWSKDEGY-UHFFFAOYSA-N
M.W : 272.43 Pubchem ID :11065602
Synonyms :

Calculated chemistry of [ 201611-77-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.58
TPSA : 57.39 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) : -4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 5.0
Log Po/w (WLOGP) : 4.92
Log Po/w (MLOGP) : 5.11
Log Po/w (SILICOS-IT) : 5.71
Consensus Log Po/w : 4.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00336 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble
Log S (Ali) : -5.94
Solubility : 0.000309 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.0
Solubility : 0.000273 mg/ml ; 0.000001 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 201611-77-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 201611-77-0 ]

* 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 [ 201611-77-0 ]
  • Downstream synthetic route of [ 201611-77-0 ]

[ 201611-77-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 121-68-6 ]
  • [ 98-83-9 ]
  • [ 201611-77-0 ]
Reference: [1] Macromolecules, 2005, vol. 38, # 24, p. 10332 - 10335
[2] Polymer, 2010, vol. 51, # 6, p. 1244 - 1251
[3] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 1, p. 52 - 60
[4] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 20, p. 4215 - 4222
[5] Journal of Nanoscience and Nanotechnology, 2014, vol. 14, # 9, p. 6764 - 6773
[6] RSC Advances, 2016, vol. 6, # 57, p. 52500 - 52508
  • 2
  • [ 3682-36-8 ]
  • [ 98-83-9 ]
  • [ 201611-77-0 ]
Reference: [1] Patent: US2004/186302, 2004, A1, . Location in patent: Page 5
  • 3
  • [ 934-53-2 ]
  • [ 3682-36-8 ]
  • [ 201611-77-0 ]
Reference: [1] Patent: US2004/186302, 2004, A1, . Location in patent: Page 4-5
  • 4
  • [ 75-15-0 ]
  • [ 100-58-3 ]
  • [ 98-83-9 ]
  • [ 201611-77-0 ]
Reference: [1] Patent: US2004/186302, 2004, A1, . Location in patent: Page 5
  • 5
  • [ 7440-32-6 ]
  • [ 121-68-6 ]
  • [ 98-83-9 ]
  • [ 201611-77-0 ]
Reference: [1] Patent: EP910587, 2001, B1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 201611-77-0 ]

Aryls

Chemical Structure| 201611-92-9

[ 201611-92-9 ]

4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid

Similarity: 0.68

Chemical Structure| 27144-18-9

[ 27144-18-9 ]

3-(Tritylthio)propanoic acid

Similarity: 0.59

Chemical Structure| 3695-77-0

[ 3695-77-0 ]

Triphenylmethanethiol

Similarity: 0.59

Chemical Structure| 63547-22-8

[ 63547-22-8 ]

2-(Benzhydrylthio)acetic acid

Similarity: 0.52

Chemical Structure| 68524-30-1

[ 68524-30-1 ]

2-[(Diphenylmethyl)thio]acetamide

Similarity: 0.51