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[ CAS No. 63-74-1 ] {[proInfo.proName]}

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Chemical Structure| 63-74-1
Chemical Structure| 63-74-1
Structure of 63-74-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63-74-1 ]

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Product Details of [ 63-74-1 ]

CAS No. :63-74-1 MDL No. :MFCD00007939
Formula : C6H8N2O2S Boiling Point : -
Linear Structure Formula :NH2(C6H4)SO2NH2 InChI Key :FDDDEECHVMSUSB-UHFFFAOYSA-N
M.W : 172.20 Pubchem ID :5333
Synonyms :
Sulphanilamide;4-Aminobenzenesulfonamide;Gombardol;Gerison;F1162;Ro 1-3354;NSC 7618;p-Aminobenzenesulfonamide
Chemical Name :4-Aminobenzenesulfonamide

Calculated chemistry of [ 63-74-1 ]      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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : -0.62
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.85
Solubility : 24.1 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 22.0 mg/ml ; 0.128 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 : 1.6

Safety of [ 63-74-1 ]

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

Application In Synthesis of [ 63-74-1 ]

* 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 [ 63-74-1 ]

[ 63-74-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 62124-43-0 ]
  • [ 63-74-1 ]
  • 4-(5-phenyl-oxazol-2-ylamino)-benzenesulfonamide [ No CAS ]
  • 2
  • [ 63-74-1 ]
  • docosen-(13<i>c</i>)-oyl chloride [ No CAS ]
  • [ 40724-47-8 ]
  • 3
  • [ 4903-09-7 ]
  • [ 63-74-1 ]
  • N-(3-chloro-4-methoxybenzylidene)-4-sulfamoylaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% 79(i) N-(3-Chloro-4-methoxybenzylidene)-4-sulfamoylaniline Following a procedure similar to that described in Example 1(i), but using <strong>[4903-09-7]3-chloro-4-methoxybenzaldehyde</strong> and 4-sulfamoylaniline as starting materials, the title compound was obtained as a pale yellow powder (yield 72percent). Nuclear Magnetic Resonance Spectrum (270 MHz, hexadeuterated dimethyl sulfoxide) delta ppm: 8.37 (1H, singlet); 8.00 (1H, doublet, J=2 Hz); 7.93 (2H, doublet, J=9 Hz); 7.77 (1H, doublet of doublets, J=2 and 9 Hz); 7.24 (2H, doublet, J=9 Hz); 7.09 (1H, doublet, J=9 Hz); 6.90 (2H, broad doublet, J=5 Hz); 3.99 (3H, singlet).
  • 4
  • [ 55589-47-4 ]
  • [RuCl2(hexamethylbenzene)]2 [ No CAS ]
  • [ 63-74-1 ]
  • C25H31ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 5
  • [RuCl2(hexamethylbenzene)]2 [ No CAS ]
  • [ 10165-86-3 ]
  • [ 63-74-1 ]
  • C26H31ClN3O4RuS(1+)*Cl(1-) [ No CAS ]
  • 6
  • [ 55589-47-4 ]
  • [ 88946-80-9 ]
  • [ 63-74-1 ]
  • C28H37ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 7
  • [ 55589-47-4 ]
  • [ 37366-09-9 ]
  • [ 63-74-1 ]
  • C19H19ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 8
  • [ 55589-47-4 ]
  • [ 52462-27-8 ]
  • [ 63-74-1 ]
  • C20H21ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 9
  • [ 55589-47-4 ]
  • [ 52462-29-0 ]
  • [ 63-74-1 ]
  • C23H27ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 10
  • [ 5779-93-1 ]
  • [ 542-92-7 ]
  • [ 63-74-1 ]
  • cis-cis-4-(2,3-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With indium(III) chloride; General procedure: Nineteen compounds were synthesizedthat differed only in the pattern of methyl substitution of an aromatic substituent located at position 2 of a tetrahydroisoquinoline ring (see Fig. 1). Compounds were prepared by InCl3-catalyzed reaction of sulfanilamide, cyclopentadiene, and the corresponding substituted benzaldehyde, according to methods described previously (27).
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