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[ CAS No. 127-71-9 ] {[proInfo.proName]}

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Chemical Structure| 127-71-9
Chemical Structure| 127-71-9
Structure of 127-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127-71-9 ]

CAS No. :127-71-9 MDL No. :MFCD00044890
Formula : C13H12N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :PBCZLFBEBARBBI-UHFFFAOYSA-N
M.W : 276.31 Pubchem ID :5319
Synonyms :
N-Sulfanilylbenzamide;Sultrin

Calculated chemistry of [ 127-71-9 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.65
TPSA : 97.64 Ų

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) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.75 mg/ml ; 0.00635 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.3 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.00915 mg/ml ; 0.0000331 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.11

Safety of [ 127-71-9 ]

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

Application In Synthesis of [ 127-71-9 ]

* 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.

  • Upstream synthesis route of [ 127-71-9 ]
  • Downstream synthetic route of [ 127-71-9 ]

[ 127-71-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 93-99-2 ]
  • [ 63-74-1 ]
  • [ 127-71-9 ]
Reference: [1] Macromolecules, 2004, vol. 37, # 15, p. 5572 - 5577
[2] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 5, p. 841 - 850
[3] Yakugaku Zasshi, 1953, vol. 73, p. 810,811[4] Chem.Abstr., 1954, p. 8749
[5] Monatshefte fuer Chemie, 1956, vol. 87, p. 47,59
[6] Yakugaku Zasshi, 1951, vol. 71, p. 1395,1397[7] Chem. Zentralbl., 1952, vol. 123, p. 8095
  • 2
  • [ 5661-33-6 ]
  • [ 127-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
[2] Journal of the Indian Chemical Society, 1945, vol. 22, p. 343,346
[3] Patent: US2408066, 1939, ,
  • 3
  • [ 1449004-77-6 ]
  • [ 127-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 32, p. 5310 - 5324
  • 4
  • [ 98-88-4 ]
  • [ 127-71-9 ]
Reference: [1] Yakugaku Zasshi, 1945, vol. 65, # 4-8, p. 395,396[2] Chem.Abstr., 1951, p. 4407
[3] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
  • 5
  • [ 121-61-9 ]
  • [ 127-71-9 ]
Reference: [1] Yakugaku Zasshi, 1945, vol. 65, # 4-8, p. 395,396[2] Chem.Abstr., 1951, p. 4407
[3] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
  • 6
  • [ 724423-50-1 ]
  • [ 127-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 2126
[2] Yakugaku Zasshi, 1945, vol. 65, # 4-8, p. 395,396[3] Chem.Abstr., 1951, p. 4407
  • 7
  • [ 63-74-1 ]
  • [ 127-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 2126
  • 8
  • [ 55871-46-0 ]
  • [ 127-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 32, p. 5310 - 5324
  • 9
  • [ 65-85-0 ]
  • [ 127-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 32, p. 5310 - 5324
  • 10
  • [ 623-11-0 ]
  • [ 724423-50-1 ]
  • [ 127-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 2126
  • 11
  • [ 98-88-4 ]
  • [ 63-74-1 ]
  • [ 127-71-9 ]
Reference: [1] Patent: US2666073, 1952, ,
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