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[ CAS No. 82294-70-0 ] {[proInfo.proName]}

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Chemical Structure| 82294-70-0
Chemical Structure| 82294-70-0
Structure of 82294-70-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82294-70-0 ]

CAS No. :82294-70-0 MDL No. :MFCD07368277
Formula : C5H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :JJVIEMFQPALZOZ-UHFFFAOYSA-N
M.W :127.16 Pubchem ID :581339
Synonyms :

Calculated chemistry of [ 82294-70-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.47
TPSA : 58.2 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : -0.56
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.26 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.37 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.28 mg/ml ; 0.0258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 82294-70-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82294-70-0 ]

* 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 [ 82294-70-0 ]
  • Downstream synthetic route of [ 82294-70-0 ]

[ 82294-70-0 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 137-00-8 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 18, p. 4934 - 4943
[2] Patent: WO2011/132048, 2011, A1, . Location in patent: Page/Page column 39
[3] Patent: EP1186604, 2002, A1, . Location in patent: Page 114
[4] Organic Process Research and Development, 2008, vol. 12, # 4, p. 736 - 739
  • 2
  • [ 1977-06-6 ]
  • [ 82294-70-0 ]
Reference: [1] Patent: WO2005/100330, 2005, A1, . Location in patent: Page/Page column 11
[2] Patent: US2003/204095, 2003, A1, . Location in patent: Page/Page column 2
[3] Patent: US2003/204095, 2003, A1, . Location in patent: Page/Page column 2
[4] Patent: WO2011/42797, 2011, A1, . Location in patent: Page/Page column 70-71
  • 3
  • [ 89021-10-3 ]
  • [ 82294-70-0 ]
YieldReaction ConditionsOperation in experiment
83% at 30℃; for 1 h; Green chemistry General procedure: A solution of amine 2 (5 mmol) in THF (3 mL) was added dropwise over 20 min to a solution of t-BuONO (7.5 mmol) and DMSO (0.5 mmol) in THF (7 mL) at 30 °C. The mixture was stirred at 30 °C until the starting materials 2 were consumed (monitored by TLC). The solvent was evaporated, and the yields of the low boiling point products were determined by GC; the high boiling point products were isolated by column chromatography on silica gel (hexane/ethyl acetate).
Reference: [1] Journal of Chemical Research, 2018, vol. 42, # 11, p. 579 - 583
  • 4
  • [ 1977-06-6 ]
  • [ 82294-70-0 ]
  • [ 20485-41-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 9, p. 1745 - 1755
  • 5
  • [ 20582-55-2 ]
  • [ 82294-70-0 ]
Reference: [1] Synthesis, 2003, # 6, p. 823 - 828
  • 6
  • [ 1759-28-0 ]
  • [ 82294-70-0 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 4, p. 736 - 739
  • 7
  • [ 54237-09-1 ]
  • [ 82294-70-0 ]
Reference: [1] Molecules, 2008, vol. 13, # 4, p. 943 - 947
  • 8
  • [ 13750-63-5 ]
  • [ 79-37-8 ]
  • [ 82294-70-0 ]
Reference: [1] Patent: US6277871, 2001, B1,
  • 9
  • [ 103987-43-5 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 891
  • 10
  • [ 81569-44-0 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 891
  • 11
  • [ 89179-72-6 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 891
  • 12
  • [ 20485-41-0 ]
  • [ 82294-70-0 ]
Reference: [1] Patent: WO2011/42797, 2011, A1,
  • 13
  • [ 3581-91-7 ]
  • [ 82294-70-0 ]
Reference: [1] European Journal of Organic Chemistry, 1998, # 4, p. 593 - 594
  • 14
  • [ 181424-10-2 ]
  • [ 82294-70-0 ]
Reference: [1] European Journal of Organic Chemistry, 1998, # 4, p. 593 - 594
  • 15
  • [ 408526-37-4 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of the Chemical Society, 1939, p. 443,445
  • 16
  • [ 860182-30-5 ]
  • [ 82294-70-0 ]
Reference: [1] Journal of the Chemical Society, 1939, p. 443,445
  • 17
  • [ 1977-06-6 ]
  • [ 82294-70-0 ]
  • [ 20485-41-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 9, p. 1745 - 1755
  • 18
  • [ 82294-70-0 ]
  • [ 117467-28-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2433 - 2436
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