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[ CAS No. 244219-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 244219-94-1
Chemical Structure| 244219-94-1
Chemical Structure| 244219-94-1
Structure of 244219-94-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 244219-94-1 ]

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Product Details of [ 244219-94-1 ]

CAS No. :244219-94-1 MDL No. :MFCD22096538
Formula : C9H5ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HGIRABLPBGPANF-UHFFFAOYSA-N
M.W : 208.60 Pubchem ID :21862657
Synonyms :

Calculated chemistry of [ 244219-94-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.58
TPSA : 58.71 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0799 mg/ml ; 0.000383 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0344 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0412 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 244219-94-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 244219-94-1 ]

* 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 [ 244219-94-1 ]
  • Downstream synthetic route of [ 244219-94-1 ]

[ 244219-94-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20141-83-7 ]
  • [ 82827-08-5 ]
  • [ 244219-94-1 ]
  • [ 58142-97-5 ]
Reference: [1] Patent: EP1228043, 2005, B1, . Location in patent: Page/Page column 7
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