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[ CAS No. 4981-63-9 ] {[proInfo.proName]}

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Chemical Structure| 4981-63-9
Chemical Structure| 4981-63-9
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Product Details of [ 4981-63-9 ]

CAS No. :4981-63-9 MDL No. :MFCD00013647
Formula : C10H11ClO Boiling Point : -
Linear Structure Formula :- InChI Key :XLCJPQYALLFIPW-UHFFFAOYSA-N
M.W : 182.65 Pubchem ID :70321
Synonyms :

Calculated chemistry of [ 4981-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.26
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.0945 mg/ml ; 0.000517 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0666 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0127 mg/ml ; 0.0000695 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 4981-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4981-63-9 ]

* 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 [ 4981-63-9 ]
  • Downstream synthetic route of [ 4981-63-9 ]

[ 4981-63-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4981-63-9 ]
  • [ 1011-26-3 ]
Reference: [1] Patent: CN104974053, 2017, B, . Location in patent: Paragraph 0073; 0074
[2] Patent: CN108358871, 2018, A, . Location in patent: Paragraph 0026; 0050; 0053-0054; 0078; 0081-0082
  • 2
  • [ 4981-63-9 ]
  • [ 119313-12-1 ]
Reference: [1] Patent: CN108358871, 2018, A,
[2] Patent: CN108358871, 2018, A,
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