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[ CAS No. 323579-00-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 323579-00-6
Chemical Structure| 323579-00-6
Chemical Structure| 323579-00-6
Structure of 323579-00-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 323579-00-6 ]

CAS No. :323579-00-6 MDL No. :MFCD07368636
Formula : C8H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VZICVFYCZDSEFK-UHFFFAOYSA-N
M.W : 182.61 Pubchem ID :11275404
Synonyms :

Calculated chemistry of [ 323579-00-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.39
TPSA : 52.05 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.254 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.268 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0505 mg/ml ; 0.000277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 323579-00-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 323579-00-6 ]

* 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 [ 323579-00-6 ]
  • Downstream synthetic route of [ 323579-00-6 ]

[ 323579-00-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13452-16-9 ]
  • [ 323579-00-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 333
[2] Patent: US2005/101784, 2005, A1, . Location in patent: Page/Page column 2;5
[3] Patent: EP1113327, 2001, A1,
[4] Patent: EP1113332, 2001, A1,
[5] Patent: US2002/51945, 2002, A1,
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