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[ CAS No. 1003-68-5 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 1003-68-5
Chemical Structure| 1003-68-5
Chemical Structure| 1003-68-5
Structure of 1003-68-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1003-68-5 ]

CAS No. :1003-68-5 MDL No. :MFCD00955788
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :SOHMZGMHXUQHGE-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :70482
Synonyms :

Calculated chemistry of [ 1003-68-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.03
TPSA : 32.86 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 7.78 mg/ml ; 0.0713 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 47.0 mg/ml ; 0.431 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.608 mg/ml ; 0.00557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 1003-68-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1003-68-5 ]

* 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 [ 1003-68-5 ]
  • Downstream synthetic route of [ 1003-68-5 ]

[ 1003-68-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1003-68-5 ]
  • [ 3510-66-5 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2574,2576
  • 2
  • [ 1003-68-5 ]
  • [ 23056-40-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3983 - 3987
  • 3
  • [ 1003-68-5 ]
  • [ 7464-14-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3983 - 3987
  • 4
  • [ 1003-68-5 ]
  • [ 1802-30-8 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2574,2576
  • 5
  • [ 108-99-6 ]
  • [ 1003-56-1 ]
  • [ 1003-68-5 ]
Reference: [1] Heterocycles, 1989, vol. 28, # 1, p. 249 - 258
  • 6
  • [ 1003-68-5 ]
  • [ 17282-02-9 ]
YieldReaction ConditionsOperation in experiment
98% With bromine In carbon disulfide at 20℃; for 2 h; 5-Methyl-pyridin-2-ol (1 g, 9.16 mmol) was dissolved in 4 mL of CS2. Br2 (0.47 mL) was added thereto, andthe mixture was stirred at room temperature for 2 hours. Sodium thiosulfate (Na2S2O3) aqueous solution was addedthereto, and the reaction solution was extracted with EtOAc. The separated organic layer was dried with MgSO4 andconcentrated under reduced pressure to obtain the title compound (1.7 g, 98percent) in a solid form.1H-NMR (CDCl3) δ 7.73 (1H, s), 7.22 (1H, s), 2.10 (3H, s).
Reference: [1] Patent: EP3239143, 2017, A2, . Location in patent: Paragraph 0168
[2] Patent: US2008/85906, 2008, A1, . Location in patent: Page/Page column 15
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