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[ CAS No. 3839-48-3 ] {[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 3839-48-3
Chemical Structure| 3839-48-3
Chemical Structure| 3839-48-3
Structure of 3839-48-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3839-48-3 ]

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Product Details of [ 3839-48-3 ]

CAS No. :3839-48-3 MDL No. :MFCD00182497
Formula : C7H5ClO Boiling Point : -
Linear Structure Formula :- InChI Key :MTHNMAUDCHXFMM-UHFFFAOYSA-N
M.W : 140.57 Pubchem ID :19691
Synonyms :

Calculated chemistry of [ 3839-48-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 7
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.72
TPSA : 17.07 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.812 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (Ali) : -1.48
Solubility : 4.69 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0688 mg/ml ; 0.00049 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 3839-48-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314-H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3839-48-3 ]

* 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 [ 3839-48-3 ]
  • Downstream synthetic route of [ 3839-48-3 ]

[ 3839-48-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3839-48-3 ]
  • [ 50472-20-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1962, vol. 35, # 7, p. 1179 - 1188
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