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[ CAS No. 2637-34-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2637-34-5
Chemical Structure| 2637-34-5
Chemical Structure| 2637-34-5
Structure of 2637-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2637-34-5 ]

CAS No. :2637-34-5 MDL No. :MFCD00457440
Formula : C5H5NS Boiling Point : -
Linear Structure Formula :- InChI Key :WHMDPDGBKYUEMW-UHFFFAOYSA-N
M.W : 111.16 Pubchem ID :2723698
Synonyms :

Calculated chemistry of [ 2637-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.49
TPSA : 51.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.12 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.1 mg/ml ; 0.00985 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.07
Solubility : 0.937 mg/ml ; 0.00843 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2637-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2637-34-5 ]

* 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 [ 2637-34-5 ]
  • Downstream synthetic route of [ 2637-34-5 ]

[ 2637-34-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 2637-34-5 ]
  • [ 21948-75-4 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
[2] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
[3] Organic and Biomolecular Chemistry, 2011, vol. 9, # 5, p. 1337 - 1341
[4] Organic Letters, 2012, vol. 14, # 14, p. 3724 - 3727
[5] Advanced Synthesis and Catalysis, 2013, vol. 355, # 17, p. 3363 - 3368
[6] European Journal of Organic Chemistry, 2017, vol. 2017, # 44, p. 6486 - 6490
  • 2
  • [ 2637-34-5 ]
  • [ 107-07-3 ]
  • [ 77555-27-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 2, p. 350 - 353[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 2, p. 410 - 413
[3] Patent: US2017/253569, 2017, A1, . Location in patent: Paragraph 1188-1189
  • 3
  • [ 2637-34-5 ]
  • [ 540-51-2 ]
  • [ 77555-27-2 ]
Reference: [1] Patent: WO2005/97746, 2005, A2, . Location in patent: Page/Page column 137-138
  • 4
  • [ 2637-34-5 ]
  • [ 15103-48-7 ]
Reference: [1] European Journal of Inorganic Chemistry, 2004, # 2, p. 356 - 367
[2] Patent: US2708669, 1952, ,
[3] Recueil des Travaux Chimiques des Pays-Bas, 1958, vol. 77, p. 963,968, 970
  • 5
  • [ 2637-34-5 ]
  • [ 63636-89-5 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With hydrogenchloride In water at -10 - -5℃; for 0.166667 h;
Stage #2: With sodium hypochlorite In water at -10 - -5℃; for 0.25 h;
Stage #3: With ammonia In methanol; dichloromethane at 0 - 20℃; for 2 h;
To 1000 mL of a round-bottomed flask were added CH2Cl2 (200 mL) and 1Maqueous HCl (200 mL, 200 mmol, 5.0 equiv.) and the suspension was cooled to -5 to -10 °C (bath temp.) using ice-salt bath. To the well-stirred suspension was added 2-mercaptopyridine (4.45 g, 40 mmol) and the resulting yellow mixture was stirred for10 min, then NaOCl (6percent solution, 208 mL, 132 mmol, 3.3 equiv.) was addeddropwise over 5 min. After the addition, the mixture was stirred for 10 min at thesame temperature and decanted to a separatory funnel. The separated organic layerwas immediately added dropwise to a pre-cooled, stirred mixture of a saturated NH3solution in MeOH (80 mL) and CH2Cl2 (80 mL) at 0 °C. The aqueous layer in the separatory funnel was washed twice with CH2Cl2 and the organic layers were addeddropwise to the NH3 solution. The resulting white suspension was warmed to roomtemperature and stirred for 2 h. The solvent was then evaporated to give a white solid,which was dissolved in hot AcOEt (250 mL × 2) and filtered through a filter paper toremove NH4Cl. The filtrate was evaporated to give the crude product, which wasrecrystallized from AcOEt with hexane to give pure 2-pyridinesulfonamide (4.15 g,70percent yield). 1H NMR (500 MHz, DMSO-d6) δ 8.72 (d, J = 5.4 Hz, 1H), 8.07 (td, J =7.7, 1.7 Hz, 1H), 7.94 (d, J = 7.9 Hz, 1H), 7.64 (ddd, J = 7.6, 4.7, 1.1 Hz, 1H), 7.47 (s,2H). 13C NMR (125 MHz, DMSO-d6) δ 159.79, 149.55, 138.45, 126.54, 120.36.
35%
Stage #1: With hydrogenchloride In dichloromethane; water at -10℃; for 0.166667 h;
Stage #2: With sodium hypochlorite In dichloromethane; water at -10℃; for 0.25 h;
Stage #3: With ammonia In methanol; dichloromethane at 0 - 20℃; for 2 h;
A 1.0 M solution of HCI (45 mL) and DCM (45 mL) was cooled to -10 °C and pyridine-2-thiol (1 .0 g, 9.0 mmol) added. After 10 min, NaOCI (6percent solution, 47 mL, 3.3 eq.) was added drop-wise over 5 min and stirring continued at -10 °C for 10 min. The organic phase was separated, dried using Na2S04 and filtered. The resulting solution was added drop-wise to a pre-cooled solution of sat. methanolic ammonia and DCM (1 : 1 , 40 mL) at 0 °C then allowed to warm to ambient temperature and stirred until completion, typically 2 h. The solvent was removed in vacuo to give a white solid which was dissolved in hot EtOAc and filtered to remove solid impurities. The solvent was removed in vacuo and recrystallized with EtOAc-hexanes to give the titled compound as a yellow solid (0.5 g, 35percent). 1 H NMR (300 MHz, DMSO-d6) δ = 8.70 (ddd, J = 4.7, 1 .7, 0.9 Hz, 1 H), 8.05 (td, J = 7.7, 1 .7 Hz, 1 H), 7.91 (dt, J = 7.9, 1 .1 Hz, 1 H), 7.62 (ddd, J = 7.6, 4.7, 1 .2 Hz, 1 H), 7.45 (s, 2H).
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 47, p. 9125 - 9129
[2] Synlett, 2018, vol. 29, # 9, p. 1232 - 1238
[3] Patent: WO2016/131098, 2016, A1, . Location in patent: Page/Page column 122; 123
[4] Acta Poloniae Pharmaceutica, 1955, vol. 12, p. 5,8[5] Chem.Abstr., 1957, p. 17911
  • 6
  • [ 2637-34-5 ]
  • [ 2127-03-9 ]
  • [ 107-96-0 ]
  • [ 221180-71-8 ]
  • [ 68181-17-9 ]
Reference: [1] Patent: US4149003, 1979, A,
  • 7
  • [ 105678-24-8 ]
  • [ 2637-34-5 ]
  • [ 2488-15-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 12, p. 3570 - 3575
  • 8
  • [ 105678-24-8 ]
  • [ 2637-34-5 ]
  • [ 2592-18-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 12, p. 3570 - 3575
  • 9
  • [ 105678-24-8 ]
  • [ 2637-34-5 ]
  • [ 20887-95-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 12, p. 3570 - 3575
  • 10
  • [ 2637-34-5 ]
  • [ 874302-76-8 ]
Reference: [1] Patent: US2013/196946, 2013, A1,
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