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[ CAS No. 39545-31-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 39545-31-8
Chemical Structure| 39545-31-8
Chemical Structure| 39545-31-8
Structure of 39545-31-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 39545-31-8 ]

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Product Details of [ 39545-31-8 ]

CAS No. :39545-31-8 MDL No. :MFCD00804541
Formula : C8H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GCCKNHYFOVQZRG-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :4072342
Synonyms :

Calculated chemistry of [ 39545-31-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.7
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.077 mg/ml ; 0.000376 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0479 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0383 mg/ml ; 0.000187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 39545-31-8 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P501-P260-P270-P271-P264-P280-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405 UN#:3277
Hazard Statements:H301+H311+H331-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39545-31-8 ]

* 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 [ 39545-31-8 ]
  • Downstream synthetic route of [ 39545-31-8 ]

[ 39545-31-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39545-31-8 ]
  • [ 54613-99-9 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. 19, # 1, p. 62 - 64
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