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[ CAS No. 912999-79-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 912999-79-2
Chemical Structure| 912999-79-2
Structure of 912999-79-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912999-79-2 ]

CAS No. :912999-79-2 MDL No. :MFCD11223562
Formula : C8H9Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :SPDKLINCVDBABZ-UHFFFAOYSA-N
M.W : 190.07 Pubchem ID :49853502
Synonyms :

Calculated chemistry of [ 912999-79-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.95
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 1.91

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 : 0.26 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.26 mg/ml ; 0.0066 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0479 mg/ml ; 0.000252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 912999-79-2 ]

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

Application In Synthesis of [ 912999-79-2 ]

* 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 [ 912999-79-2 ]
  • Downstream synthetic route of [ 912999-79-2 ]

[ 912999-79-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 127168-77-8 ]
  • [ 912999-79-2 ]
Reference: [1] Patent: WO2008/44041, 2008, A1, . Location in patent: Page/Page column 227
[2] Patent: WO2008/44045, 2008, A1, . Location in patent: Page/Page column 279-280
[3] Journal of Medicinal Chemistry, 2010, vol. 53, # 16, p. 5956 - 5969
  • 2
  • [ 127168-76-7 ]
  • [ 912999-79-2 ]
Reference: [1] Patent: WO2008/44029, 2008, A1, . Location in patent: Page/Page column 205
[2] Patent: WO2008/44054, 2008, A2, . Location in patent: Page/Page column 123-124
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