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[ CAS No. 942-97-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 942-97-2
Chemical Structure| 942-97-2
Chemical Structure| 942-97-2
Structure of 942-97-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 942-97-2 ]

CAS No. :942-97-2 MDL No. :MFCD02664778
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VYKZQEAQZIYXFI-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :4563248
Synonyms :

Calculated chemistry of [ 942-97-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 46.53 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.18 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.876 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.368 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 942-97-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 942-97-2 ]

* 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.

  • Downstream synthetic route of [ 942-97-2 ]

[ 942-97-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 16964-10-6 ]
  • [ 942-97-2 ]
  • 2
  • [ 942-97-2 ]
  • [ 30888-94-9 ]
  • 3
  • [ 942-97-2 ]
  • [ 726191-60-2 ]
  • 7
  • 2-phenyl-4-<4-methoxy-2-methyl-benzyliden>-Δ2-oxazolinone-(5) [ No CAS ]
  • [ 942-97-2 ]
  • 11
  • [ 942-97-2 ]
  • [ 93903-20-9 ]
  • 12
  • [ 942-97-2 ]
  • (4-methoxy-2-methyl-phenyl)-acetic acid amide [ No CAS ]
  • 13
  • [ 942-97-2 ]
  • 1,2-bis-(4-methoxy-2-methyl-phenyl)-propan-1-one [ No CAS ]
  • 14
  • [ 124-38-9 ]
  • [ 4685-47-6 ]
  • [ 942-97-2 ]
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