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[ CAS No. 74124-86-0 ] {[proInfo.proName]}

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Chemical Structure| 74124-86-0
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Product Details of [ 74124-86-0 ]

CAS No. :74124-86-0 MDL No. :MFCD16620959
Formula : C10H11ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SKAIVXBBFBJQOL-UHFFFAOYSA-N
M.W : 198.65 Pubchem ID :18913495
Synonyms :

Calculated chemistry of [ 74124-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.12
TPSA : 26.3 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.31 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.292 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0248 mg/ml ; 0.000125 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 74124-86-0 ]

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

Application In Synthesis of [ 74124-86-0 ]

* 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 [ 74124-86-0 ]
  • Downstream synthetic route of [ 74124-86-0 ]

[ 74124-86-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74124-86-0 ]
  • [ 1643-28-3 ]
Reference: [1] Patent: US4192888, 1980, A,
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