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[ CAS No. 21598-06-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21598-06-1
Chemical Structure| 21598-06-1
Structure of 21598-06-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21598-06-1 ]

CAS No. :21598-06-1 MDL No. :MFCD00005615
Formula : C9H7NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BIMHWDJKNOMNLD-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :88958
Synonyms :

Calculated chemistry of [ 21598-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.28
TPSA : 73.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.432 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.136 mg/ml ; 0.000768 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.47 mg/ml ; 0.00832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 21598-06-1 ]

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

Application In Synthesis of [ 21598-06-1 ]

* 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 [ 21598-06-1 ]

[ 21598-06-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 21598-06-1 ]
  • [ 50919-07-8 ]
  • 5-hydroxy-1<i>H</i>-indole-2-carboxylic acid [1-(3-methoxy-phenyl)-ethyl]-amide [ No CAS ]
  • 2
  • [ 21598-06-1 ]
  • [ 64-17-5 ]
  • [ 24985-85-1 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogenchloride; for 4h;Reflux; Inert atmosphere; 5-Hydroxyindole-2-carboxylicacid 30 (1.53 g, 8.6 mmol) was boiled under reflux in EtOH (100 mL)saturated with HCl under N2 for 4 h. The evaporation residue, EtOAc,was washed (water, brine). Drying, evaporation and chromatography (CH2Cl2? CH2Cl2 / EtOAc 4:1) gave 31 (1.64 g, 92%) as awhite solid: mp 152-154C (lit.3 146-148C); IR numax 3316,3209, 1696 cm-1; 1H NMR ((CD3)2SO) d 1.38 (3 H, t, J = 7.1 Hz, Me), 4.37 (2 H, q, J= 7.1 Hz, CH2), 6.86 (1 H, dd, J= 8.8, 2.4 Hz, 6-H), 6.97 (1 H, d, J= 2.3 Hz, 4-H), 7.00 (1 H, dd, J =2.1, 0.8 Hz, 3-H), 7.32 (1 H, d, J =8.8 Hz, 7-H), 8.93 (1 H, s, OH), 11.60 (1 H, s, NH). 13C NMR ((CD3)2SO)d 14.29 (Me), 60.17 (CH2), 104.43(4-C), 106.66 (3-C), 113.07 (7-C), 116.15 (6-C), 127.36 (2-C or 3a-C), 127.44 (3a-C or 2-C),132.21 (7a-C), 151.34 (5-C), 161.30 (C=O)
86% With sulfuric acid; for 12h;Reflux; To the solution of compound 1 (5 g, 0.028 mol) in EtOH (250 mL) was added H2SO4(0.5 mL). The mixture was heated to reflux for 12 h. After cooled to RT, the reaction mixture was concentrated and dissolved in DCM (100 mL). The DCM layer was washed with sat.NaHCO3, dried over Na2SO4, concentrated to give compound 2 (5.0 g, 86% yield) as white solid.
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