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[ CAS No. 23146-22-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 23146-22-7
Chemical Structure| 23146-22-7
Structure of 23146-22-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23146-22-7 ]

CAS No. :23146-22-7 MDL No. :MFCD00612483
Formula : C15H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :YSYIWCNPSZNNKW-UHFFFAOYSA-N
M.W : 247.25 Pubchem ID :619002
Synonyms :
IQ-1S (free acid);IQ-1S;IQ-1

Calculated chemistry of [ 23146-22-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.4
TPSA : 58.37 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 : Yes
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0336 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0342 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.58
Solubility : 0.000649 mg/ml ; 0.00000262 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 23146-22-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23146-22-7 ]

* 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 [ 23146-22-7 ]
  • Downstream synthetic route of [ 23146-22-7 ]

[ 23146-22-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6954-91-2 ]
  • [ 23146-22-7 ]
YieldReaction ConditionsOperation in experiment
94% With hydroxylamine hydrochloride In ethanol for 6 h; Reflux A mixture of 4a (0.23 g, 1.0 mmol) and hydroxylamine hydrochloride (0.35 g, 5.0 mmol) in EtOH (5.0 mL) was refluxed for 6 h(TLC monitoring). The mixture was cooled and poured into water.The resulting precipitate was filtered and crystallized from EtOH togive 5a (0.23 g, 94percent yield) as a white solid. Mp: 274e276 C (fromEtOH, decomp.). 1H NMR (400 MHz, DMSO-d6): d 7.67e7.72 (m, 2H,ArH), 7.78e7.85 (m, 2H, ArH), 8.10e8.13 (m, 2H, ArH), 8.14e8.17 (m,1H, ArH), 8.50e8.53 (m, 1H, ArH), 13.48 (s, 1H, NOH). 13C NMR(100 MHz, DMSO-d6): d 122.26, 128.76, 129.30, 129.87, 129.99,130.58, 132.09, 132.56, 133.07, 135.99, 141.56, 141.85, 147.18, 150.81,152.89. ESIMS [M H]:248.01. Anal. calc. for C15H9N3O0.2H2O: C71.81, H 3.78, N 16.75; found: C 71.47, H 3.65, N 16.80.
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 258 - 273
  • 2
  • [ 485-47-2 ]
  • [ 23146-22-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 258 - 273
  • 3
  • [ 95-54-5 ]
  • [ 23146-22-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 258 - 273
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Reason: Free-Salt