Home Cart 0 Sign in  

[ CAS No. 1866-15-5 ] {[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| 1866-15-5
Chemical Structure| 1866-15-5
Structure of 1866-15-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1866-15-5 ]

Related Doc. of [ 1866-15-5 ]

Alternatived Products of [ 1866-15-5 ]

Product Details of [ 1866-15-5 ]

CAS No. :1866-15-5 MDL No. :MFCD00011819
Formula : C7H16INOS Boiling Point : -
Linear Structure Formula :- InChI Key :NTBLZMAMTZXLBP-UHFFFAOYSA-M
M.W : 289.18 Pubchem ID :74629
Synonyms :
S-Acetylthiocholine iodide;ATCh iodide;ATCh;ASCh;Acetylthiocholine (iodide)

Calculated chemistry of [ 1866-15-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.95
TPSA : 42.37 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.83
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : -2.02
Log Po/w (MLOGP) : -2.22
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : -0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.27 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 2.46 mg/ml ; 0.00851 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.31 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 1866-15-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405 UN#:2811
Hazard Statements:H301+H311-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1866-15-5 ]

* 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 [ 1866-15-5 ]
  • Downstream synthetic route of [ 1866-15-5 ]

[ 1866-15-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 18719-14-7 ]
  • [ 74-88-4 ]
  • [ 1866-15-5 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 1765,1766
[2] Acta Chemica Scandinavica (1947-1973), 1957, vol. 11, p. 537,538
  • 2
  • [ 155187-01-2 ]
  • [ 75-50-3 ]
  • [ 1866-15-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 267;engl.Ausg.S.327
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1866-15-5 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 22551-24-2

[ 22551-24-2 ]

2-(Methylthio)acetamide

Similarity: 0.52

Amines

Chemical Structure| 143765-02-0

[ 143765-02-0 ]

S-(2-Acetamidoethyl) cyclohexanecarbothioate

Similarity: 0.53

Chemical Structure| 22551-24-2

[ 22551-24-2 ]

2-(Methylthio)acetamide

Similarity: 0.52

Thioesters

Chemical Structure| 143765-02-0

[ 143765-02-0 ]

S-(2-Acetamidoethyl) cyclohexanecarbothioate

Similarity: 0.53

Chemical Structure| 2682-49-7

[ 2682-49-7 ]

Thiazolidin-2-one

Similarity: 0.50