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[ CAS No. 6971-45-5 ] {[proInfo.proName]}

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Chemical Structure| 6971-45-5
Chemical Structure| 6971-45-5
Structure of 6971-45-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6971-45-5 ]

CAS No. :6971-45-5 MDL No. :MFCD00035456
Formula : C7H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HECSHXUNOVTAIJ-UHFFFAOYSA-N
M.W : 174.63 Pubchem ID :2849445
Synonyms :

Calculated chemistry of [ 6971-45-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.99
TPSA : 47.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.89
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.437 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.235 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.13 mg/ml ; 0.00649 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 6971-45-5 ]

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 [ 6971-45-5 ]

* 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 [ 6971-45-5 ]
  • Downstream synthetic route of [ 6971-45-5 ]

[ 6971-45-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 102-52-3 ]
  • [ 6971-45-5 ]
  • [ 102908-37-2 ]
YieldReaction ConditionsOperation in experiment
179.4 mg for 2 h; Reflux 200 mg of 2-methoxyphenylhydrazine hydrochloride was dissolved in 5 ml of ethanol and 189 μl of malonaldehyde bisdimethylacetal was added, followed by heating to reflux for 2 hours. To the reaction mixture was added 50 ml of water, followed by neutralizing with a saturated aqueous sodium carbonate solution and extracting with 60 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and subsequently the solvent was distilled off under reduced pressure to afford 179.4 mg of the title compound. 1H-NMR (CDCl3); δ (ppm) 3.87 (3H,s), 6.42 (1H, d, J=2.4Hz), 7.02-7.07 (2H, m), 7.27-7.32 (1H, m), 7.68-7.72 (2H, m), 8.01 (1H, d, J=2.4Hz). MS (FAB); m/z 175 (M+H)+
179.4 mg for 2 h; Reflux [0176] 200 mg of 2-methoxyphenylhydrazine hydrochloride was dissolved in 5 ml of ethanol and 189 μl of malonaldehyde bisdimethylacetal was added, followed by heating to reflux for 2 hours. To the reaction mixture was added 50 ml of water, followed by neutralizing with a saturated aqueous sodium carbonate solution and extracting with 60 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and subsequently the solvent was distilled off under reduced pressure to afford 179.4 mg of the title compound. [0177] 1H-NMR (CDCl3); δ (ppm) 3.87 (3H, s), 6.42 (1H, d, J=2.4 Hz), 7.02-7.07 (2H, m), 7.27-7.32 (1H, m), 7.68-7.72 (2H, m), 8.01 (1H, d, J=2.4 Hz). [0178] MS (FAB); m/z 175 (M+H)+
Reference: [1] Patent: EP2889031, 2015, A1, . Location in patent: Paragraph 0128
[2] Patent: US2015/209301, 2015, A1, . Location in patent: Paragraph 0176-0178
  • 2
  • [ 90-04-0 ]
  • [ 6971-45-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2010, vol. 45, # 10, p. 4692 - 4696
[2] Journal of Agricultural and Food Chemistry, 2014, vol. 62, # 2, p. 381 - 390
[3] Journal of the Chinese Chemical Society, 2018, vol. 65, # 5, p. 538 - 547
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