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[ CAS No. 23915-08-4 ] {[proInfo.proName]}

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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 23915-08-4
Chemical Structure| 23915-08-4
Chemical Structure| 23915-08-4
Structure of 23915-08-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 23915-08-4 ]

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Product Citations

Product Details of [ 23915-08-4 ]

CAS No. :23915-08-4 MDL No. :MFCD09753677
Formula : C14H13ClO Boiling Point : -
Linear Structure Formula :- InChI Key :OFFXBUAZOPRAJX-UHFFFAOYSA-N
M.W : 232.71 Pubchem ID :563507
Synonyms :

Calculated chemistry of [ 23915-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.18
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 3.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0885 mg/ml ; 0.00038 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.381 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.09
Solubility : 0.00019 mg/ml ; 0.000000818 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 23915-08-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3265
Hazard Statements:H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23915-08-4 ]

* 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 [ 23915-08-4 ]
  • Downstream synthetic route of [ 23915-08-4 ]

[ 23915-08-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 23915-08-4 ]
  • [ 5896-17-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2003, vol. 42, # 41, p. 5063 - 5066
  • 2
  • [ 23915-08-4 ]
  • [ 40525-65-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 2022 - 2031
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