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[ CAS No. 38116-61-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38116-61-9
Chemical Structure| 38116-61-9
Structure of 38116-61-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38116-61-9 ]

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Product Details of [ 38116-61-9 ]

CAS No. :38116-61-9 MDL No. :MFCD00460503
Formula : C7H7NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XRIHTJYXIHOBDQ-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :94960
Synonyms :

Calculated chemistry of [ 38116-61-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.19
TPSA : 70.42 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.71 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (Ali) : -2.39
Solubility : 0.625 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.19
Solubility : 9.8 mg/ml ; 0.064 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 38116-61-9 ]

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

Application In Synthesis of [ 38116-61-9 ]

* 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 [ 38116-61-9 ]

[ 38116-61-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 186581-53-3 ]
  • [ 38116-61-9 ]
  • [ 51146-06-6 ]
  • 2
  • [ 4241-27-4 ]
  • [ 38116-61-9 ]
  • 3
  • [ 67-56-1 ]
  • [ 38116-61-9 ]
  • [ 51146-06-6 ]
YieldReaction ConditionsOperation in experiment
64.1% With sulfuric acid; at 0℃; for 21h;Reflux; To a solution of <strong>[38116-61-9]2-hydroxy-6-methylnicotinic acid</strong> (10.0 g, 0.0653 mole) in methanol (100 mL), sulfuric acid (3.5 mL) was added drop wise at 0 C and the mixture was stirred for 21 h under reflux. The reaction mixture was concentrated under reduced pressure, the residue was neutralized with saturated aqueous sodium bicarbonate solution under ice-cooling, and the mixture was extracted with 5 % methanol in chloroform (200 mL x 3). Organic layer was washed with brine solution (50 mL) and dried over Na2S04 and the solvent was concentrated under vacuum to afford the title compound. (0233) Yield: 7.0 g, 64.1%; 1H - NMR (DMSO- 6, 400 MHz) d ppm: 2.23 (s, 3H), 3.70 (s, 3H), 6.09 - 6.11 (d, J = 7.24 Hz, 1H), 7.98 - 8.00 (d, J = 7.36 Hz, 1H), 12.10 (s, 1H); Mass (m/z): 168.1 (M+H)+.
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