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[ CAS No. 127-68-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127-68-4
Chemical Structure| 127-68-4
Structure of 127-68-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127-68-4 ]

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Product Details of [ 127-68-4 ]

CAS No. :127-68-4 MDL No. :MFCD00007490
Formula : C6H4NNaO5S Boiling Point : No data available
Linear Structure Formula :- InChI Key :LJRGBERXYNQPJI-UHFFFAOYSA-M
M.W : 225.15 Pubchem ID :31389
Synonyms :

Calculated chemistry of [ 127-68-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.27
TPSA : 111.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.01
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : -1.87
Consensus Log Po/w : -2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 8.42 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.83 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 16.5 mg/ml ; 0.0735 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 127-68-4 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313 UN#:
Hazard Statements:H319-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127-68-4 ]

* 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 [ 127-68-4 ]

[ 127-68-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 75959-08-9 ]
  • [ 127-68-4 ]
  • [ 951-06-4 ]
  • 2
  • [ 1824-81-3 ]
  • [ 127-68-4 ]
  • [ 1569-16-0 ]
YieldReaction ConditionsOperation in experiment
25.9% With ferrous(II) sulfate heptahydrate; sulfuric acid; boric acid; In water; glycerol; at 0 - 135℃; for 4h; Sodium-3-nitrobenzenesulfonate (17.5 g, 77.7 mmol), boric acid (2.4 g, 38.8 mmol), and ferrous sulfate heptahydrate (1.4 g, 0.5 mmol) were added to 23.1 mL of 98percent sulfuric acid. After cooling to 0 °C, glycerol (12.5 mL), 2-amino-6-methylpyridine (4.3 g, 40.0 mmol), and hot water (50 °C, 22.5 mL) were slowly added to above mixture. The reaction solution was refluxed for 4 h at 135 °C and cooled to room temperature. 40percent water solution of NaOH was used to mediate pH to 7 and chloroform was used to extract the product. The organic phase was concentrated in vacuum to give the crude product and the final product was obtained by column chromatography (200-300 mesh, 3/1 ethyl acetate/petroleum ether) (3.0 g, 25.9percent yield). Characterization of 2-methyl-1,8-naphthyridine: HRMS (EI) m/z: calcd for C9H9N2 [M+H]+, 145.0766; found, 145.0768. 1H NMR (400 MHz; CDCl3; TMS) 9.08 (d, 1H), 8.13-8.16 (m, 1H), 8.08 (d, 1H), 7.43-7.45 (m, 1H), 7.28 (d, H), 2.82 (s, 3H). 13C NMR: deltaC (100 MHz, CDCl3): 163.1, 160.0, 153.3, 136.9, 136.7, 123.0, 121.4, 120.8, 25.7.
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