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[ CAS No. 51908-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 51908-29-3
Chemical Structure| 51908-29-3
Structure of 51908-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51908-29-3 ]

CAS No. :51908-29-3 MDL No. :MFCD00079768
Formula : C7H6N2O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :IMDUFDNFSJWYQT-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :521359
Synonyms :

Calculated chemistry of [ 51908-29-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.12
TPSA : 112.99 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.486 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0209 mg/ml ; 0.0000978 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.46 mg/ml ; 0.00681 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 51908-29-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P285-P271-P264-P280-P342+P311-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P310+P330-P304+P340+P312-P403+P233-P405 UN#:2811
Hazard Statements:H301-H315-H319-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51908-29-3 ]

* 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 [ 51908-29-3 ]
  • Downstream synthetic route of [ 51908-29-3 ]

[ 51908-29-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 463-71-8 ]
  • [ 63-74-1 ]
  • [ 51908-29-3 ]
YieldReaction ConditionsOperation in experiment
87% With calcium carbonate In dichloromethane; water at 0 - 20℃; Inert atmosphere To a suspension of calcium carbonate (1.45 g, 14.5 mmol, Eq: 2.5) and thiophosgene (734 mg, 490 μ, 6.39 mmol, Eq: 1.1) in dichloromethane (13.2 g, 10 ml, 155 mmol, Eq: 26.8)/water (10.0 g, 10 ml, 555 mmol, Eq: 95.6) at 0, was added 4-aminobenzenesulfonamide (1 g, 5.81 mmol, Eq: 1.00). The reaction was gradually warmed to room temperature and stirred overnight. Added 15 mL IN HC1 slowly. Separated organic layer, and extracted the aqueous layer with ethyl acetate. Combined organic extracts were dried over sodium sulfate and concentrated to give 1.084 g (87percent) of desired product as a white solid.
87% With hydrogenchloride In water at 20℃; for 0.5 h; 4-aminobenzenesulfonamide(17.20 g, 100 mmol)Dissolved in 200mL water,Add 50mL of concentrated hydrochloric acid and add at room temperatureSulfur phosgene(11.50 g, 100 mmol)Reaction for 30 minutes,Filtration gives 4-isothiocyanatobenzenesulfonamide,Washed with water to give the product 18.62g, yield 87percent
85% With hydrogenchloride In water at 20℃; for 0.5 h; 4-amino-benzenesulfonamide Compound 2a (40 g, 240 mmol) in water (400 niL) in the presence of concentrated hydrochloric acid (100 mL) was reacted with thiophosgene (26.8 g, 240 mmol) at r.t. for 30 mins to provide 4-isothiocyanato- benzenesulfonamide Compound 2b
Reference: [1] Patent: WO2014/6066, 2014, A1, . Location in patent: Paragraph 0211
[2] Patent: CN107253927, 2017, A, . Location in patent: Paragraph 0069; 0070; 0072
[3] Patent: WO2007/19191, 2007, A2, . Location in patent: Page/Page column 70
[4] Journal of the American Chemical Society, 1946, vol. 68, p. 2506
[5] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 12, p. 3475 - 3480
[6] European Journal of Medicinal Chemistry, 2009, vol. 44, # 10, p. 4148 - 4152
[7] Tetrahedron Letters, 2011, vol. 52, # 50, p. 6719 - 6722
[8] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3714 - 3718
  • 2
  • [ 57381-11-0 ]
  • [ 51908-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 6, p. 1873 - 1882
  • 3
  • [ 6101-31-1 ]
  • [ 6160-65-2 ]
  • [ 51908-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 4, p. 918 - 927
  • 4
  • [ 63-74-1 ]
  • [ 51908-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 6, p. 1873 - 1882
  • 5
  • [ 7732-18-5 ]
  • [ 51908-29-3 ]
Reference: [1] Gazzetta Chimica Italiana, 1945, vol. 75, p. 87
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