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[ CAS No. 3306-62-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3306-62-5
Chemical Structure| 3306-62-5
Structure of 3306-62-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3306-62-5 ]

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Product Details of [ 3306-62-5 ]

CAS No. :3306-62-5 MDL No. :MFCD00007932
Formula : C6H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YAZSBRQTAHVVGE-UHFFFAOYSA-N
M.W : 172.21 Pubchem ID :72894
Synonyms :
Orthanilamide;O-Sulfanilamide;Benzenesulfonamide;O-Aminobenzenesulfonamide

Calculated chemistry of [ 3306-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.84
TPSA : 94.56 ?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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.09
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : 0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 7.11 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 2.96 mg/ml ; 0.0172 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.33 mg/ml ; 0.0251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 3306-62-5 ]

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

Application In Synthesis of [ 3306-62-5 ]

* 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.

  • Downstream synthetic route of [ 3306-62-5 ]

[ 3306-62-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 89-20-3 ]
  • [ 3306-62-5 ]
  • [ 4512-17-8 ]
  • 2
  • [ 351003-48-0 ]
  • [ 3306-62-5 ]
  • [ 1161943-96-9 ]
YieldReaction ConditionsOperation in experiment
19% With pyridine; for 12.0h; 2-Aminobenzenesulfonamide (54 mg, 0.31 mmol) and <strong>[351003-48-0]3-chloro-2-fluoro-benzenesulfonyl chloride</strong> (47 mg, 0.21 mmol) were dissolved in pyridine (1 ml) and the reaction mixture was stirred for 12 h. The solvent was removed in vacuo and the residue was purified by HPLC to give the product (15 mg, 19%).1H NMR (400 MHz, DMSO-d6) delta ppm 9.72 (br. s., 1H), 7.90 (t, 1H), 7.78-7.86 (m, 2H), 7.73 (br. s., 2H), 7.51-7.58 (m, 1H), 7.46-7.51 (m, 1H), 7.39 (t, 1H), 7.26-7.34 (m, 1H);MS m/z M-H 363.
  • 3
  • [ 16375-88-5 ]
  • [ 3306-62-5 ]
  • N-(4-(1,1-dioxido-2H-benzo[e][1,2,4]thiadiazin-3-yl)phenyl)acetamide [ No CAS ]
  • 4
  • [ 3306-62-5 ]
  • [ 87220-68-6 ]
  • C25H17N3O2S [ No CAS ]
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