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[ CAS No. 37885-41-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 37885-41-9
Chemical Structure| 37885-41-9
Chemical Structure| 37885-41-9
Structure of 37885-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37885-41-9 ]

CAS No. :37885-41-9 MDL No. :MFCD00027396
Formula : C9H8Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :FBMTWRZQBRHOPF-UHFFFAOYSA-N
M.W : 203.07 Pubchem ID :123467
Synonyms :

Calculated chemistry of [ 37885-41-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.46
TPSA : 17.07 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.77
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0746 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0876 mg/ml ; 0.000431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.00856 mg/ml ; 0.0000422 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 37885-41-9 ]

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

Application In Synthesis of [ 37885-41-9 ]

* 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 [ 37885-41-9 ]
  • Downstream synthetic route of [ 37885-41-9 ]

[ 37885-41-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 53066-02-7 ]
  • [ 37885-41-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 22, p. 4903 - 4912
  • 2
  • [ 79-03-8 ]
  • [ 541-73-1 ]
  • [ 37885-41-9 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1672
[2] Chirality, 2012, vol. 24, # 10, p. 847 - 853,7
  • 3
  • [ 874-42-0 ]
  • [ 37885-41-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 22, p. 4903 - 4912
  • 4
  • [ 74-96-4 ]
  • [ 6574-98-7 ]
  • [ 37885-41-9 ]
Reference: [1] European Journal of Pharmaceutical Sciences, 2011, vol. 43, # 5, p. 386 - 392
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