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[ CAS No. 1423715-09-6 ] {[proInfo.proName]}

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Chemical Structure| 1423715-09-6
Chemical Structure| 1423715-09-6
Structure of 1423715-09-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1423715-09-6 ]

CAS No. :1423715-09-6 MDL No. :
Formula : C19H20ClN3O5S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 437.90 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1423715-09-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 112.75
TPSA : 116.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0713 mg/ml ; 0.000163 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0289 mg/ml ; 0.000066 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.00161 mg/ml ; 0.00000367 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 1423715-09-6 ]

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

Application In Synthesis of [ 1423715-09-6 ]

* 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 [ 1423715-09-6 ]

[ 1423715-09-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1450-74-4 ]
  • [ 1423715-09-6 ]
YieldReaction ConditionsOperation in experiment
16 mg With acetic acid In methanol at 120℃; for 0.5 h; Microwave irradiation 1-(5-Chloro-2-hydroxyphenyl)ethanone (20 mg, 0.117 mmol) and 3- (morpholinosulfonyl) benzohydrazide (33.5 mg, 0.117 mmol) were dissolved in methanol (4 mL) in the presence of acetic acid as a catalyst, and the reaction mixture was heated via microwave irradiation to 120 °C for 30 min. Following cooling, the solvent was removed by vacuum and the resulting crude material was purified by flash column chromatography (2percent CH3OH/CH2CI2) affording the title compound (16 mg) as a solid. 1H NMR (400 MHz, CD3OD): δ 8.26 (m, 1 H), 8.17 (d, 1 H, J = 8.0Hz), 7.92 (d, 1 H, J = 8.0 Hz), 7.72 (t, 1 H, J = 8.0 Hz), 7.48 (d, 1 H, J = 2.0 Hz), 7.22 (m, 1 H), 6.91 (d, 1 H, J = 8.8 Hz), 3.72 (m, 4H), 3.01 (m, 4H), 2.43 (s, 3H). ESI-MS: 438.1 [M+H]+
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[2] Patent: WO2013/25805, 2013, A1, . Location in patent: Page/Page column 86; 87
  • 2
  • [ 4025-64-3 ]
  • [ 1423715-09-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[2] Patent: WO2013/25805, 2013, A1,
  • 3
  • [ 299181-75-2 ]
  • [ 1423715-09-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[2] Patent: WO2013/25805, 2013, A1,
  • 4
  • [ 412940-98-8 ]
  • [ 1423715-09-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[2] Patent: WO2013/25805, 2013, A1,
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