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[ CAS No. 4122-56-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4122-56-9
Chemical Structure| 4122-56-9
Chemical Structure| 4122-56-9
Structure of 4122-56-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4122-56-9 ]

CAS No. :4122-56-9 MDL No. :MFCD00204231
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YRMODRRGEUGHTF-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :243003
Synonyms :

Calculated chemistry of [ 4122-56-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.11
TPSA : 43.37 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.82 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.69 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.634 mg/ml ; 0.00386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 4122-56-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4122-56-9 ]

* 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 [ 4122-56-9 ]
  • Downstream synthetic route of [ 4122-56-9 ]

[ 4122-56-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4122-56-9 ]
  • [ 28272-96-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 1065 - 1066
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1991, vol. 30, # 8, p. 723 - 727
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