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[ CAS No. 822-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 822-66-2
Chemical Structure| 822-66-2
Structure of 822-66-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 822-66-2 ]

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Product Details of [ 822-66-2 ]

CAS No. :822-66-2 MDL No. :MFCD00040176
Formula : C6H10O Boiling Point : -
Linear Structure Formula :- InChI Key :ABZZOPIABWYXSN-UHFFFAOYSA-N
M.W : 98.14 Pubchem ID :556685
Synonyms :

Calculated chemistry of [ 822-66-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.53
TPSA : 20.23 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.15
Solubility : 6.88 mg/ml ; 0.0701 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 7.14 mg/ml ; 0.0727 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.19
Solubility : 63.2 mg/ml ; 0.644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 822-66-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 822-66-2 ]

* 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 [ 822-66-2 ]
  • Downstream synthetic route of [ 822-66-2 ]

[ 822-66-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 285-58-5 ]
  • [ 1755-04-0 ]
  • [ 13668-59-2 ]
  • [ 822-58-2 ]
  • [ 822-58-2 ]
  • [ 822-66-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 28, p. 5232 - 5234
  • 2
  • [ 108-46-3 ]
  • [ 504-01-8 ]
  • [ 822-66-2 ]
  • [ 108-93-0 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 24, p. 4169 - 4172
  • 3
  • [ 75-07-0 ]
  • [ 1165952-91-9 ]
  • [ 931-17-9 ]
  • [ 504-01-8 ]
  • [ 556-48-9 ]
  • [ 40391-19-3 ]
  • [ 822-66-2 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 4, p. 445 - 449
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