Home Cart 0 Sign in  

[ CAS No. 1206896-20-9 ] {[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| 1206896-20-9
Chemical Structure| 1206896-20-9
Structure of 1206896-20-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1206896-20-9 ]

Related Doc. of [ 1206896-20-9 ]

Alternatived Products of [ 1206896-20-9 ]

Product Details of [ 1206896-20-9 ]

CAS No. :1206896-20-9 MDL No. :MFCD27923096
Formula : C13H17ClN2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :ALPWDUCGTAPWMC-UHFFFAOYSA-N
M.W : 332.80 Pubchem ID :71721510
Synonyms :

Calculated chemistry of [ 1206896-20-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.17
TPSA : 81.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0311 mg/ml ; 0.0000935 mol/l
Class : Moderately soluble
Log S (Ali) : -4.67
Solubility : 0.00717 mg/ml ; 0.0000215 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.0108 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.38

Safety of [ 1206896-20-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206896-20-9 ]

* 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 [ 1206896-20-9 ]
  • Downstream synthetic route of [ 1206896-20-9 ]

[ 1206896-20-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1117-97-1 ]
  • [ 361392-60-1 ]
  • [ 1206896-20-9 ]
Reference: [1] Patent: US2010/29670, 2010, A1, . Location in patent: Page/Page column 35
Same Skeleton Products
Historical Records