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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2637-34-5
Chemical Structure| 2637-34-5
Structure of 2637-34-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2637-34-5 ]

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Product Details of [ 2637-34-5 ]

CAS No. :2637-34-5 MDL No. :MFCD00457440
Formula : C5H5NS Boiling Point : No data available
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 ?2

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:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
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.

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

[ 2637-34-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2637-34-5 ]
  • C10H18N2O6S [ No CAS ]
  • [ 2127-03-9 ]
  • [ 15441-06-2 ]
  • [ 119023-07-3 ]
  • 2
  • [ 2637-34-5 ]
  • [ 872-82-2 ]
  • 2-<<2-<4(5)-imidazolyl>ethyl>thio>pyridine hydrobromide hydrate [ No CAS ]
  • 3
  • [ 2637-34-5 ]
  • [ 98541-64-1 ]
  • [ 172882-67-6 ]
  • 4
  • [ 2637-34-5 ]
  • [ 3167-63-3 ]
  • [ 172878-27-2 ]
  • 5
  • [ 2637-34-5 ]
  • [ 14651-42-4 ]
  • 2-(adamantan-1-ylmethylsulfanyl)-pyridine [ No CAS ]
  • 6
  • [ 2637-34-5 ]
  • [ 7089-68-1 ]
  • 2-(2-pyridinylthio)-1,10-phenanthroline [ No CAS ]
  • 7
  • [ 2637-34-5 ]
  • [ 872-82-2 ]
  • 2-[2-(1H-Imidazol-4-yl)ethyl]thio}pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
In aqueous HBr; EXAMPLE 108 2-[2-(1H-Imidazol-4-yl)ethyl]thio}pyridine 0.5 g (4.4 mmol) of 4-(2-hydroxyethyl)-1H-imidazole and 0.49 g (44.4 mmol) of 2-mercaptopyridine are brought to reflux in 5 ml of 47% aqueous HBr for 24 h. The solvent is removed azeotropically with isopropanol under reduced pressure to provide the title compound in the form of a dihydrobromide monohydrate salt which, after crystallization from isopropanol, melts at 189-190 C.
  • 8
  • [ 2637-34-5 ]
  • [ 60940-34-3 ]
  • S-(2-phenylcarbamoyl-phenylselenyl)-2-mercaptopyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 7 S-(2-phenylcarbamoyl-phenylselenyl)-2-mercaptopyridine Prepared similar to example 1 from 2,5 g (9,1 mmol) of 2-phenyl-1,2-benzisoselenazole-3(2H)-one and 1,2 g (10,8 mmol) of 2-mercaptopyridine. Yield: 3,2 g (91,1% of the theory), m.p. 67 C. (decomposition)
  • 9
  • [ 2637-34-5 ]
  • [ 14564-35-3 ]
  • dicarbonyl(pyridine-2-thiolato-S)(pyridine-2-thiolato-N,S)(triphenylphosphine)ruthenium(II) [ No CAS ]
  • bis(pyridine-2-thiolato)(triphenylphosphine)(carbonyl)ruthenium [ No CAS ]
  • 10
  • [ 2637-34-5 ]
  • [ 4225-92-7 ]
  • [ 1152833-56-1 ]
YieldReaction ConditionsOperation in experiment
> 99% With triethylamine; In acetonitrile; at 20℃; Et3N (0.136 mL, 0.98 mmol) was added to a solution of 2-bromo-l-(2,4,6-trimethyl- phenyl)-ethanone (119 mg, 0.49 mmol) and 2-mercaptopyridine (54 mg, 0.49 mmol) inCH3CN (5 mL) at room temperature. The reaction was stirred overnight at room temperature then was quenched with of a saturated solution OfNH4Cl. The extraction was conducted with DCM (x2) then the organic phase was washed with brine and dried overMgSO4- The crude residue was the purified by flash chromatography (hexane/EtOAc 0- 30% gradient) to give the expected compound (137 mg, >99%) as yellow oil. TLC single spot at R/ 0.6 (hexane/EtOAc 6:4); 1H NMR (270 MHz, CDCl3): ￡2.26 (s, 9H), 4.46 (s, <n="96"/>2H), 6.82 (s, 2H), 6.96 (dd, J = 7.4, 5.0 Hz, IH), 7.23-7.26 (m, IH), 7.47 (td, J = 6.0, 1.7 Hz, IH), 8.32 (d tar, J = 5.0 Hz, IH); LC/MS (APCI) m/z 272 (M++H); HPLC tr = 2.56 min (98%) in 10% water-acetonitrile.
  • 11
  • [ 2637-34-5 ]
  • nickel(II) nitrate hexahydrate [ No CAS ]
  • [ 17217-57-1 ]
  • Ni(4,4′-dimethoxy-2,2′-bipyridine)(pyridine-2-thiol)2 [ No CAS ]
  • 12
  • [ 2637-34-5 ]
  • [ 1753-75-9 ]
  • C11H7N3S2 [ No CAS ]
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