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[ CAS No. 288399-19-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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+
Chemical Structure| 288399-19-9
Chemical Structure| 288399-19-9
Structure of 288399-19-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 288399-19-9 ]

CAS No. :288399-19-9 MDL No. :MFCD06797694
Formula : C11H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :GRCWGPJQMVGBNY-UHFFFAOYSA-N
M.W : 191.66 Pubchem ID :11535719
Synonyms :

Calculated chemistry of [ 288399-19-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.47
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0748 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.234 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00148 mg/ml ; 0.00000774 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 288399-19-9 ]

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

Application In Synthesis of [ 288399-19-9 ]

* 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 [ 288399-19-9 ]
  • Downstream synthetic route of [ 288399-19-9 ]

[ 288399-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4939-28-0 ]
  • [ 288399-19-9 ]
Reference: [1] Patent: WO2004/24715, 2004, A1, . Location in patent: Page 69
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