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[ CAS No. 23003-30-7 ] {[proInfo.proName]}

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Chemical Structure| 23003-30-7
Chemical Structure| 23003-30-7
Structure of 23003-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23003-30-7 ]

CAS No. :23003-30-7 MDL No. :MFCD00006246
Formula : C6H6INO Boiling Point : -
Linear Structure Formula :- InChI Key :HRZOWBGCOJWHDY-UHFFFAOYSA-N
M.W : 235.02 Pubchem ID :89957
Synonyms :

Calculated chemistry of [ 23003-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.94
TPSA : 33.12 ?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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.385 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 3.05 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.378 mg/ml ; 0.00161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 23003-30-7 ]

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

Application In Synthesis of [ 23003-30-7 ]

* 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 [ 23003-30-7 ]

[ 23003-30-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 23003-30-7 ]
  • [ 201230-82-2 ]
  • [ 61548-52-5 ]
YieldReaction ConditionsOperation in experiment
100% at 100℃; for 3 h; 2-Iodo-6-methylpyridin-3-ol (0.402 g), bis(triphenylphosphine)palladium(II) chloride (1.2 g) and NEt3 (0.262 mL) in MeOH (50 mL) were stirred under an atmosphere of carbon monoxide at 10 bar and 100° C. for 3 h. The mixture was then filtered and concentrated in vacuo to afford the title compound (0.286, 100percent)
Reference: [1] Patent: US2009/48269, 2009, A1, . Location in patent: Page/Page column 64
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