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[ CAS No. 17630-75-0 ] {[proInfo.proName]}

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Chemical Structure| 17630-75-0
Chemical Structure| 17630-75-0
Structure of 17630-75-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17630-75-0 ]

CAS No. :17630-75-0 MDL No. :MFCD00191927
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :WWJLCYHYLZZXBE-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :152801
Synonyms :

Calculated chemistry of [ 17630-75-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.74
TPSA : 29.1 ?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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.651 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.6 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0534 mg/ml ; 0.000318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 17630-75-0 ]

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

Application In Synthesis of [ 17630-75-0 ]

* 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.

  • Downstream synthetic route of [ 17630-75-0 ]

[ 17630-75-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2199-58-8 ]
  • [ 17630-75-0 ]
  • [ 1055412-47-9 ]
YieldReaction ConditionsOperation in experiment
40% With piperidine; In ethanol; for 8.0h;Heating / reflux; A mixture of 5-chlorooxindole (6.98 g, 41.6 mmol), 3,5-dimethyl-1H-pyrrole-2-carboxaldehyde (5.12 g, 41.6 mmol) and piperidine (410 muL, 4.16 mmol) in 200 mL of EtOH was heated at reflux for 8 h. The reaction mixture was cooled to room temperature and filtered to give the title compound (4.50 g, 40%) as a red/orange solid.
40% With piperidine; In ethanol; for 8.0h;Heating / reflux; A mixture of 5-chlorooxindole (6.98 g, 41.6 mmol), 3,5-dimethyl-1H-pyrrole-2-carboxaldehyde (5.12 g, 41.6 mmol) and piperidine (410 muL, 4.16 mmol) in 200 mL of EtOH was heated at reflux for 8 h. The reaction mixture was cooled to room temperature and filtered to give the title compound (4.50 g, 40%) as a red/orange solid.
  • 2
  • [ 376592-93-7 ]
  • [ 17630-75-0 ]
  • 3'-[N'-(1-benzyl-5-chloro-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazino]-2'-hydroxy-biphenyl-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Scheme III [0139] The process of Scheme III is a multi-step synthetic sequence that commences with the reductive animation of an aniline such as structure 10 with a benzaldehyde and conversion into the chloroacetanilide of structure 11 with chloroacetyl chloride. Palladium catalyzed ring closure gives the N-benzyl oxindole such as structure 12, which is then coupled to the diazonium salt of the biphenyl amino acid of structure 4 to give the final product of structure 9. ; Example 11: 3 '-[N'-( 1 -Benzyl-5 -chloro-2-oxo - 1 ,2-dihvdro-indol-3 -ylidene)-hvdrazino] -T- hydroxy-biphenyl-3-carboxylic acid (Compound 111) [0195] This compound was prepared as described in Scheme III. 1H NMR (500 MHz, DMSCW5) delta 13.10 (s, IH), 13.03 (s, IH), 9.36 (s, IH), 8.13 (t, j =1.7 Hz, IH), 7.95 (ddd, J =7.7, 1.7, 1.3 Hz, IH), 7.80 (ddd, J=7.7, 1.7, 1.3 Hz, IH), 7.76 (dd, J=7.7, 1.6 Hz, IH), 7.68 (d, /=2.1 Hz, EPO <DP n="66"/>IH), 7.60 (t, J=I .1 Hz, IH), 7.37-7.32 (m, 4H), 7.30 (dd, 7=8.5, 2.1 Hz, IH), 7.27 (m, IH), 7.11 (t, J=7.7 Hz, IH), 7.09 (d, J=8.5 Hz, IH), 7.03 (dd, 7=7.7, 1.6 Hz, IH), 5.05 (s, 2H).
  • 3
  • [ 3240-35-5 ]
  • [ 17630-75-0 ]
  • [ 1261152-98-0 ]
  • 4
  • [ 17630-75-0 ]
  • [ 1353859-00-3 ]
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