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[ CAS No. 127-79-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127-79-7
Chemical Structure| 127-79-7
Structure of 127-79-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127-79-7 ]

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Product Details of [ 127-79-7 ]

CAS No. :127-79-7 MDL No. :MFCD00023212
Formula : C11H12N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :QPPBRPIAZZHUNT-UHFFFAOYSA-N
M.W : 264.30 Pubchem ID :5325
Synonyms :
RP-2632
Chemical Name :4-Amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

Calculated chemistry of [ 127-79-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.52
TPSA : 106.35 ?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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 3.63 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 3.11 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0176 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.37

Safety of [ 127-79-7 ]

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 [ 127-79-7 ]

* 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 [ 127-79-7 ]

[ 127-79-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 42926-52-3 ]
  • [ 127-79-7 ]
  • [ 14601-30-0 ]
  • 2
  • [ 652-12-0 ]
  • [ 127-79-7 ]
  • [ 1383538-04-2 ]
YieldReaction ConditionsOperation in experiment
35% With acetic acid; at 120℃; General procedure: The compounds were prepared through condensation reaction between 0.001 mol tetrafluorophthalic anhydride and 0.001 mol sulfonamides in 5 mL acetic acid under reflux at 120 C for 3-4 h. Then 20 mL distilled water was added into the reaction media. The compounds were filtered and recrystallized in ethanol.
  • 3
  • [ 444731-75-3 ]
  • [ 127-79-7 ]
  • [ 1572439-21-4 ]
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