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[ CAS No. 25027-73-0 ] {[proInfo.proName]}

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Chemical Structure| 25027-73-0
Chemical Structure| 25027-73-0
Structure of 25027-73-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25027-73-0 ]

CAS No. :25027-73-0 MDL No. :MFCD06656043
Formula : C9H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XRMOGBIMJARNHT-UHFFFAOYSA-N
M.W : 200.67 Pubchem ID :17433448
Synonyms :

Calculated chemistry of [ 25027-73-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.39
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.83 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 3.68 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.303 mg/ml ; 0.00151 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 25027-73-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25027-73-0 ]

* 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 [ 25027-73-0 ]
  • Downstream synthetic route of [ 25027-73-0 ]

[ 25027-73-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 108-24-7 ]
  • [ 10003-73-3 ]
  • [ 25027-73-0 ]
  • [ 24095-59-8 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 8, p. 3028 - 3033
  • 2
  • [ 35704-19-9 ]
  • [ 25027-73-0 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 14, p. 4991 - 5002
[2] ChemCatChem, 2016, vol. 8, # 7, p. 1329 - 1334
  • 3
  • [ 401573-23-7 ]
  • [ 25027-73-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 16, p. 6040 - 6053
  • 4
  • [ 16375-88-5 ]
  • [ 25027-73-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 19, p. 4418 - 4422
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