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[ CAS No. 10541-69-2 ] {[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+
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3d Animation Molecule Structure of 10541-69-2
Chemical Structure| 10541-69-2
Chemical Structure| 10541-69-2
Structure of 10541-69-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10541-69-2 ]

CAS No. :10541-69-2 MDL No. :MFCD00052391
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :AKGJLIXNRPNPCH-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :457600
Synonyms :

Calculated chemistry of [ 10541-69-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.243 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.394 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 10541-69-2 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338-P310 UN#:2922
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10541-69-2 ]

* 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 [ 10541-69-2 ]
  • Downstream synthetic route of [ 10541-69-2 ]

[ 10541-69-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 80959-18-8 ]
  • [ 10541-69-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 2
  • [ 793695-86-0 ]
  • [ 10541-69-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1745 - 1758
  • 3
  • [ 85482-13-9 ]
  • [ 10541-69-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1745 - 1758
  • 4
  • [ 19398-61-9 ]
  • [ 10541-69-2 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 1414 - 1416
  • 5
  • [ 6361-23-5 ]
  • [ 540-69-2 ]
  • [ 10541-69-2 ]
Reference: [1] Journal of the Karnatak University, 1957, vol. 2, p. 19,26
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