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[ CAS No. 109903-35-7 ] {[proInfo.proName]}

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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 109903-35-7
Chemical Structure| 109903-35-7
Chemical Structure| 109903-35-7
Structure of 109903-35-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109903-35-7 ]

CAS No. :109903-35-7 MDL No. :MFCD00671697
Formula : C8H12N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :CIWNHTXCBHTWRV-UHFFFAOYSA-N
M.W : 200.26 Pubchem ID :2778131
Synonyms :

Calculated chemistry of [ 109903-35-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.39
TPSA : 80.57 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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 9.73 mg/ml ; 0.0486 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 8.19 mg/ml ; 0.0409 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.309 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 109903-35-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P405-P501 UN#:2811
Hazard Statements:H301-H317-H320 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 109903-35-7 ]

* 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 [ 109903-35-7 ]
  • Downstream synthetic route of [ 109903-35-7 ]

[ 109903-35-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 85952-29-0 ]
  • [ 109903-35-7 ]
Reference: [1] Heterocycles, 2000, vol. 53, # 3, p. 665 - 673
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