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[ CAS No. 135450-23-6 ] {[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 135450-23-6
Chemical Structure| 135450-23-6
Chemical Structure| 135450-23-6
Structure of 135450-23-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135450-23-6 ]

CAS No. :135450-23-6 MDL No. :MFCD09991809
Formula : C7H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NZOOXGNGNZWVQR-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :10351875
Synonyms :

Calculated chemistry of [ 135450-23-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.71
TPSA : 36.68 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.0 mg/ml ; 0.0197 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 9.32 mg/ml ; 0.0611 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.117 mg/ml ; 0.000767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 135450-23-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 135450-23-6 ]

* 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 [ 135450-23-6 ]
  • Downstream synthetic route of [ 135450-23-6 ]

[ 135450-23-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 499-83-2 ]
  • [ 135450-23-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
[2] Patent: WO2016/144665, 2016, A1, . Location in patent: Paragraph 00352; 00354
  • 2
  • [ 21855-16-3 ]
  • [ 135450-23-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
  • 3
  • [ 1197-10-0 ]
  • [ 135450-23-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
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