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[ CAS No. 93-50-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93-50-5
Chemical Structure| 93-50-5
Structure of 93-50-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93-50-5 ]

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Product Details of [ 93-50-5 ]

CAS No. :93-50-5 MDL No. :MFCD06801386
Formula : C7H8ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WOXLPNAOCCIZGP-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :7143
Synonyms :

Calculated chemistry of [ 93-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.35
TPSA : 35.25 ?2

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.677 mg/ml ; 0.0043 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.946 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.268 mg/ml ; 0.0017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 93-50-5 ]

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

Application In Synthesis of [ 93-50-5 ]

* 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 [ 93-50-5 ]

[ 93-50-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 93-50-5 ]
  • [ 755027-21-5 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 1592,1594
[2] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 15, p. 3981 - 3984
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