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[ CAS No. 144-80-9 ] {[proInfo.proName]}

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Chemical Structure| 144-80-9
Chemical Structure| 144-80-9
Structure of 144-80-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144-80-9 ]

CAS No. :144-80-9 MDL No. :MFCD00066501
Formula : C8H10N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :SKIVFJLNDNKQPD-UHFFFAOYSA-N
M.W : 214.24 Pubchem ID :5320
Synonyms :
Sulphacetamide;Acetosulfamine;Sebizon;Region;NSC63871
Chemical Name :N-((4-Aminophenyl)sulfonyl)acetamide

Calculated chemistry of [ 144-80-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.75
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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : -0.12
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 44.5 mg/ml ; 0.208 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 53.1 mg/ml ; 0.248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.94 mg/ml ; 0.00439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 144-80-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 144-80-9 ]

* 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 [ 144-80-9 ]
  • Downstream synthetic route of [ 144-80-9 ]

[ 144-80-9 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 27831-91-0 ]
  • [ 144-80-9 ]
Reference: [1] Patent: WO2017/156181, 2017, A1, . Location in patent: Paragraph 00278
  • 2
  • [ 5626-90-4 ]
  • [ 144-80-9 ]
YieldReaction ConditionsOperation in experiment
30% for 2 h; Reflux 10a (1 g, 4.7 mmol) was added 20mL 1.125mol/L sodium hydroxide and was refluxed for 2h. It was cooled and the pH was adjusted to 8 with 4N hydrochloric acid solution. It was filtered and then continue to use 4N hydrochloric acid solution adjusted to pH 4. It was placed in the refrigerator for 24h. A large number of white solid precipitated. Recrystallized with hot water then dried to obtain white solid 0.25 g, yield 30percent.
Reference: [1] Patent: CN105884712, 2016, A, . Location in patent: Paragraph 0163; 0164; 0165
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
[3] J. Chim. chem. Soc., 1942, vol. 9, p. 61,63
  • 3
  • [ 3731-53-1 ]
  • [ 121-60-8 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US6369086, 2002, B1,
  • 4
  • [ 108-24-7 ]
  • [ 63-74-1 ]
  • [ 5626-90-4 ]
  • [ 144-80-9 ]
Reference: [1] Russian Journal of Applied Chemistry, 1999, vol. 72, # 9, p. 1653 - 1654
  • 5
  • [ 121-61-9 ]
  • [ 144-80-9 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 2950,2953
  • 6
  • [ 64-19-7 ]
  • [ 63-74-1 ]
  • [ 144-80-9 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1990, vol. 23, # 4, p. 332 - 334
[2] Pharmaceutical Chemistry Journal, 1990, vol. 23, # 4, p. 332 - 334
[3] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 6, p. 1543 - 1548
  • 7
  • [ 847507-38-4 ]
  • [ 144-80-9 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] DRP/DRBP Org.Chem.,
[3] DRP/DRBP Org.Chem.,
[4] Patent: US2411495, 1939, ,
[5] DRP/DRBP Org.Chem.,
[6] Patent: US2411495, 1939, ,
[7] DRP/DRBP Org.Chem.,
[8] Patent: US2411495, 1939, ,
[9] DRP/DRBP Org.Chem.,
  • 8
  • [ 6325-93-5 ]
  • [ 144-80-9 ]
Reference: [1] Patent: WO2017/156181, 2017, A1,
  • 9
  • [ 50910-45-7 ]
  • [ 144-80-9 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Patent: US2411495, 1939, ,
[3] DRP/DRBP Org.Chem.,
  • 10
  • [ 63-74-1 ]
  • [ 144-80-9 ]
Reference: [1] Patent: CN105884712, 2016, A,
[2] Patent: US2411495, 1939, ,
  • 11
  • [ 5768-68-3 ]
  • [ 144-80-9 ]
Reference: [1] Patent: CH242524, 1943, ,
  • 12
  • [ 829-72-1 ]
  • [ 144-80-9 ]
Reference: [1] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1944, vol. 17, p. 508,510, 512[2] Chem.Abstr., 1945, p. 4061
  • 13
  • [ 101-99-5 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US2411495, 1939, ,
  • 14
  • [ 41104-55-6 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US2411495, 1939, ,
  • 15
  • [ 55871-46-0 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US2411495, 1939, ,
  • 16
  • [ 21208-62-8 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US2411495, 1939, ,
  • 17
  • [ 781-00-0 ]
  • [ 63-74-1 ]
  • [ 144-80-9 ]
Reference: [1] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1944, vol. 17, p. 508,510, 512[2] Chem.Abstr., 1945, p. 4061
  • 18
  • [ 63-74-1 ]
  • [ 122-79-2 ]
  • [ 144-80-9 ]
Reference: [1] Monatshefte fuer Chemie, 1956, vol. 87, p. 47,59
[2] Yakugaku Zasshi, 1951, vol. 71, p. 1395,1397[3] Chem. Zentralbl., 1952, vol. 123, p. 8095
[4] Yakugaku Zasshi, 1952, vol. 72, p. 426,430[5] Chem. Zentralbl., 1953, vol. 124, p. 1633
  • 19
  • [ 79-20-9 ]
  • [ 63-74-1 ]
  • [ 144-80-9 ]
Reference: [1] Monatshefte fuer Chemie, 1956, vol. 87, p. 47,59
  • 20
  • [ 108-24-7 ]
  • [ 63-74-1 ]
  • [ 144-80-9 ]
Reference: [1] Patent: US2666073, 1952, ,
  • 21
  • [ 85-44-9 ]
  • [ 144-80-9 ]
  • [ 131-69-1 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1984, vol. 73, # 8, p. 1059 - 1063
[2] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 6, p. 1342 - 1344
[3] Journal of the Indian Chemical Society, 1949, vol. 26, p. 130
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