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[ CAS No. 1121-30-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1121-30-8
Chemical Structure| 1121-30-8
Structure of 1121-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1121-30-8 ]

CAS No. :1121-30-8 MDL No. :MFCD00059791
Formula : C5H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :YBBJKCMMCRQZMA-UHFFFAOYSA-N
M.W : 127.16 Pubchem ID :1570
Synonyms :

Calculated chemistry of [ 1121-30-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.81
TPSA : 57.25 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.04 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 6.79 mg/ml ; 0.0534 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 25.7 mg/ml ; 0.202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 1121-30-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1121-30-8 ]

* 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 [ 1121-30-8 ]

[ 1121-30-8 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 2402-95-1 ]
  • [ 1121-30-8 ]
YieldReaction ConditionsOperation in experiment
40% With sodium sulfide; sodium hydrogensulfide In water at 95℃; for 0.5h;
  • 3
  • [ 1121-30-8 ]
  • [ 37089-77-3 ]
  • [ 5044-52-0 ]
  • [ 103698-44-8 ]
  • 4
  • [ 1121-30-8 ]
  • [ 4779-31-1 ]
  • [ 109276-80-4 ]
  • 5
  • [ 1121-30-8 ]
  • [ 65862-01-3 ]
  • 3-Methyl-bicyclo[1.1.1]pentane-1-carboxylic acid 2-thioxo-2H-pyridin-1-yl ester [ No CAS ]
  • 6
  • [ 1121-30-8 ]
  • [ 5672-83-3 ]
  • (S)-2-Benzyloxycarbonylamino-pentanedioic acid 1-methyl ester 5-(2-thioxo-2H-pyridin-1-yl) ester [ No CAS ]
  • 7
  • [ 1121-30-8 ]
  • 3-Chlorooxalylsulfanyl-propionic acid methyl ester [ No CAS ]
  • [ 15441-06-2 ]
  • [ 119023-07-3 ]
  • 8
  • [ 1121-30-8 ]
  • 2-Chlorooxalyloxy-propionic acid ethyl ester [ No CAS ]
  • [ 114827-49-5 ]
YieldReaction ConditionsOperation in experiment
With pyridine 1) benzene, 0 deg C, 30 min, 2) reflux, 60 min; Yield given. Multistep reaction;
  • 9
  • [ 1121-30-8 ]
  • [ 83249-02-9 ]
  • [ 156329-78-1 ]
  • 10
  • [ 1121-30-8 ]
  • [ 156329-75-8 ]
  • [ 161271-13-2 ]
YieldReaction ConditionsOperation in experiment
95% With dicyclohexyl-carbodiimide
  • 11
  • [ 1121-30-8 ]
  • [ 5044-52-0 ]
  • [ 2719-27-9 ]
  • [ 103698-43-7 ]
  • 12
  • [ 1121-30-8 ]
  • [ 5535-48-8 ]
  • [ 2890-61-1 ]
  • [ 103698-36-8 ]
YieldReaction ConditionsOperation in experiment
87% With pyridine In dichloromethane; benzene Ambient temperature; Irradiation; during work up excess monomer was destroyed by hydrazine;
  • 13
  • [ 616-91-1 ]
  • [ 3696-28-4 ]
  • [ 1121-30-8 ]
  • [ 136852-79-4 ]
YieldReaction ConditionsOperation in experiment
86% With acetic acid In chloroform for 30h; Ambient temperature;
  • 14
  • [ 3696-28-4 ]
  • [ 68-11-1 ]
  • [ 1121-30-8 ]
  • [ 72632-44-1 ]
YieldReaction ConditionsOperation in experiment
98% With acetic acid In dichloromethane for 12h; Ambient temperature;
  • 15
  • [ 3696-28-4 ]
  • [ 108-98-5 ]
  • [ 1121-30-8 ]
  • [ 64826-51-3 ]
YieldReaction ConditionsOperation in experiment
95% With acetic acid In dichloromethane for 1.5h; Ambient temperature;
  • 16
  • [ 52449-98-6 ]
  • [ 1121-30-8 ]
  • [ 136409-48-8 ]
  • 17
  • [ 1121-30-8 ]
  • [ 3697-66-3 ]
  • Cyclopropane-1,1-dicarboxylic acid ethyl ester 2-thioxo-2H-pyridin-1-yl ester [ No CAS ]
  • 18
  • [ 1121-30-8 ]
  • [ 5451-55-8 ]
  • 4-tert-Butyl-cyclohexanecarboxylic acid 2-thioxo-2H-pyridin-1-yl ester [ No CAS ]
  • 4-tert-Butyl-cyclohexanecarboxylic acid 2-thioxo-2H-pyridin-1-yl ester [ No CAS ]
  • 19
  • [ 1121-30-8 ]
  • [ 1002-84-2 ]
  • [ 1026440-04-9 ]
YieldReaction ConditionsOperation in experiment
With dicyclohexyl-carbodiimide In dichloromethane for 2h; Ambient temperature;
With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 2h;
  • 20
  • [ 1121-30-8 ]
  • [ 10228-99-6 ]
  • 4,4-Dimethyl-pentanoic acid 2-thioxo-2H-pyridin-1-yl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 1.5h;
  • 21
  • [ 1121-30-8 ]
  • [ 39269-10-8 ]
  • 3-(N-oxycarbonyl-2(1H)-pyridinethione)-adamantane-1-carboxylic acid [ No CAS ]
  • 22
  • [ 3696-28-4 ]
  • [ 1121-30-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CH2Cl2; methanol / 72 h / Ambient temperature
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CHCl3 / 23 h / Ambient temperature
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CH2Cl2 / 40 h / Ambient temperature
Multi-step reaction with 2 steps 1: 95 percent / HOAc / CH2Cl2 / 1.5 h / Ambient temperature 2: CH2Cl2 / 24 h / Ambient temperature
Multi-step reaction with 2 steps 1: 95 percent / HOAc / CH2Cl2 / 1.5 h / Ambient temperature 2: CDCl3 / 48 h / Ambient temperature

  • 23
  • [ 1121-30-8 ]
  • [ 900-91-4 ]
  • [ 1124924-24-8 ]
  • 24
  • [ 1121-30-8 ]
  • [ 104146-10-3 ]
  • C29H27N3O6S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
45 mg A mixture of 2-mercaptopyridine N-oxide (21 mg, 0.17 mmol) and triethylamine (17 mg, 0.17 mmol, 1 equiv) was dissolved in THF (4 mL) and stirred at 25 °C for 15 min. To the reaction mixture was added 2 (75 mg, 0.15 mmol, 0.9 equivs) and the reaction was allowed to stir for 1 h yielding a dark orange solution. The reaction mixture was diluted with ethyl acetate and washed with saturated NaHC03 before drying over MgS04. The volatile components were removed via rotary evaporation to yield a yellow glassy solid (45 mg, 0.08 mmol, 50percent) which was purified on a C18 column via HPLC in H2O/ACN. NMR (DMSO-de, 400 MHz) delta (ppm): 8.29 (s, 1H), 7.18-7.30 (m, 11H), 6.76-6.87 (m, 2H), 5.06-5.17 (m, 3H), 3.97-3.98 (d, J=0.4 Hz, 2H), 3.68-3.70 (d, J=8.4 Hz, 4H), 3.47-3.57 (m, 3H), 2.04 (s, 3H). 13C NMR (DMSO-de, 500 MHz) delta (ppm): 171.39, 165.35, 161.89, 159.75, 150.24, 138.74, 136.22, 130.79, 130.71, 129.53, 129.45, 128.69, 127.35, 126.96, 126.20, 125.91, 125.50, 122.82, 122.06, 114.33, 114.19, 67.69, 59.58, 58.39, 55.55, 42.06, 42.00 , 32.81, 27.89. HR-MS (ESI) (m/z): [M + Na]+ calcd for ([C29H27N308S2] + Na)+, 600.1233, found 600.1233.
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