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[ CAS No. 132664-45-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 132664-45-0
Chemical Structure| 132664-45-0
Chemical Structure| 132664-45-0
Structure of 132664-45-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 132664-45-0 ]

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Product Details of [ 132664-45-0 ]

CAS No. :132664-45-0 MDL No. :MFCD08063206
Formula : C10H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OXKQMBHOOISBLS-UHFFFAOYSA-N
M.W : 188.61 Pubchem ID :14792599
Synonyms :

Calculated chemistry of [ 132664-45-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.47
TPSA : 36.68 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0935 mg/ml ; 0.000496 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.129 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00744 mg/ml ; 0.0000394 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 132664-45-0 ]

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

Application In Synthesis of [ 132664-45-0 ]

* 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 [ 132664-45-0 ]
  • Downstream synthetic route of [ 132664-45-0 ]

[ 132664-45-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 127285-55-6 ]
  • [ 132664-45-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 11, p. 2919 - 2925
[2] Patent: WO2008/142454, 2008, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 1020252-22-5 ]
  • [ 132664-45-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 4, p. 1015 - 1018
  • 3
  • [ 132664-44-9 ]
  • [ 132664-45-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 11, p. 2919 - 2925
  • 4
  • [ 127285-75-0 ]
  • [ 132664-45-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 11, p. 2919 - 2925
  • 5
  • [ 1885-29-6 ]
  • [ 132664-45-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 11, p. 2919 - 2925
  • 6
  • [ 848128-91-6 ]
  • [ 132664-45-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 4, p. 1015 - 1018
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