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Chemical Structure| 723-46-6
Chemical Structure| 723-46-6
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Product Details of [ 723-46-6 ]

CAS No. :723-46-6 MDL No. :MFCD00010546
Formula : C10H11N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :JLKIGFTWXXRPMT-UHFFFAOYSA-N
M.W : 253.27 Pubchem ID :5329
Synonyms :
Ro 4-2130;NSC 147832;Salimol;Rufol;RP-2145

Calculated chemistry of [ 723-46-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.99
TPSA : 106.6 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.42 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.49 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0434 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.73

Safety of [ 723-46-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 723-46-6 ]

* 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 [ 723-46-6 ]
  • Downstream synthetic route of [ 723-46-6 ]

[ 723-46-6 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
  • [ 29699-89-6 ]
Reference: [1] Journal of Alloys and Compounds, 2018, vol. 748, p. 314 - 322
  • 2
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
  • [ 98-10-2 ]
  • [ 533-73-3 ]
  • [ 547-44-4 ]
  • [ 20759-40-4 ]
  • [ 141233-20-7 ]
  • [ 29699-89-6 ]
  • [ 108-95-2 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 364, p. 686 - 695
  • 3
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
Reference: [1] Environmental Science and Technology, 2004, vol. 38, # 21, p. 5607 - 5615
  • 4
  • [ 21312-10-7 ]
  • [ 723-46-6 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: at 80℃; for 1 h;
Stage #2: With acetic acid In water
4-Amino-N- (5-methvl-isoxazol-3-vl)-benzenesulphonamide (STX608, XDS01099); The solution of N- (5-methylisoxazol-3-yl)-4-acetamidobenzenesulphonamid (3.4 g, 11.5 mmol) in 10percent NaOH solution (15 mL) was stirred at 80°C for 1h, cooled to rt and neutralized to pH 6 with acetic acid. The precipitate was washed with water, dried in vacuo to yield off-white solid (2,8 g, 96percent). Mp167-169°C (lit [29], 168-171°C) ; TLC single spot at Rf 0.39 (6percent methanol-DCM) ; HPLC purity > 99percent (tR 1.6 min in 4percent water- methanol) ;'H NMR (400 MHz, CD30D) : S 7.54 (2H, m, ArH), 6.63 (2H, m, ArH), 6.08 (1H, s, ArH), 2.30 (3H, s, CH3) ; FAB-MS 254 (MH+) ; FAB-HRMS calcd for C10H12N303S (MH+) 254.0599, found 254.0605.
93% With sodium hydroxide In water for 4 h; Reflux To the intermediate 2 (2.53 mmol) suspended in water (15 mL)was added NaOH (31.7 mmol) and refluxed for 4 h to generate a yellow solution. This was acidified to pH 5.5 at 70-80 °C with 2 MHCl. After cooling it to room temperature precipitates formed werecollected, washed with H2O and dried to obtain the compound 3. 4.3.1
4-Amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (3)
Yield: 93percent; ESIMS m/z calcd for C10H11N3O3S [M + H]+, 254.06; found 254.11; 1H NMR (400 MHz, (CD3)2SO): δ 10.91 (bs, 1H), 7.46 (d, 2H, J = 8.76 Hz), 6.58 (d, 2H, J = 8.80 Hz), 6.08 (s, 1H), 6.07 (bs, 2H), 2.29 (s, 3H).
13C (100 MHz, (CD3)2SO): δ 170.33, 158.41, 153.76, 129.29, 124.58, 113.05, 95.76, 12.48.
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 1, p. 12 - 17
[2] Patent: WO2005/42513, 2005, A1, . Location in patent: Page/Page column 89-90
[3] European Journal of Medicinal Chemistry, 2015, vol. 101, p. 595 - 603
[4] Shionogi Kenkyusho Nenpo, 1957, # 7, p. 301,304[5] Chem.Abstr., 1957, p. 17889
[6] Patent: US2888455, 1957, ,
[7] Crystal Growth and Design, 2013, vol. 13, # 9, p. 4002 - 4016
[8] Patent: CN105884705, 2016, A, . Location in patent: Paragraph 0013; 0017; 0022; 0027; 0037
  • 5
  • [ 1072-67-9 ]
  • [ 121-60-8 ]
  • [ 723-46-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 136, p. 63 - 73
  • 6
  • [ 121-60-8 ]
  • [ 723-46-6 ]
Reference: [1] Shionogi Kenkyusho Nenpo, 1957, # 7, p. 301,304[2] Chem.Abstr., 1957, p. 17889
[3] Patent: US2888455, 1957, ,
[4] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 1, p. 12 - 17
[5] European Journal of Medicinal Chemistry, 2015, vol. 101, p. 595 - 603
  • 7
  • [ 29699-89-6 ]
  • [ 723-46-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
[2] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
  • 8
  • [ 98-74-8 ]
  • [ 723-46-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
[2] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
  • 9
  • [ 97254-40-5 ]
  • [ 723-46-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
  • 10
  • [ 99447-77-5 ]
  • [ 723-46-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
  • 11
  • [ 103-84-4 ]
  • [ 723-46-6 ]
Reference: [1] Patent: CN105884705, 2016, A,
  • 12
  • [ 114438-33-4 ]
  • [ 723-46-6 ]
Reference: [1] Journal of Pharmacology and Experimental Therapeutics, 2004, vol. 311, # 3, p. 1171 - 1178
[2] Chemical Research in Toxicology, 2014, vol. 27, # 10, p. 1687 - 1695
  • 13
  • [ 1072-67-9 ]
  • [ 6752-38-1 ]
  • [ 723-46-6 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 52, p. 8933 - 8934
  • 14
  • [ 13752-78-8 ]
  • [ 121-60-8 ]
  • [ 723-46-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1966, vol. 14, # 11, p. 1277 - 1286
  • 15
  • [ 25109-76-6 ]
  • [ 121-60-8 ]
  • [ 723-46-6 ]
Reference: [1] Monatshefte fuer Chemie, 1970, vol. 101, p. 1109 - 1122
  • 16
  • [ 128960-77-0 ]
  • [ 131549-85-4 ]
  • [ 723-46-6 ]
  • [ 464195-31-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 13, p. 1511 - 1516
  • 17
  • [ 723-46-6 ]
  • [ 75-36-5 ]
  • [ 21312-10-7 ]
Reference: [1] Research on Chemical Intermediates, 2012, vol. 38, # 1, p. 77 - 89
[2] Chemical and Pharmaceutical Bulletin, 1962, vol. 10, p. 572 - 575
  • 18
  • [ 723-46-6 ]
  • [ 108-24-7 ]
  • [ 21312-10-7 ]
Reference: [1] Chemosphere, 2004, vol. 57, # 11, p. 1733 - 1738
[2] Journal of Pharmacology and Experimental Therapeutics, 2006, vol. 319, # 1, p. 488 - 496
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