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[ CAS No. 769-28-8 ] {[proInfo.proName]}

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Chemical Structure| 769-28-8
Chemical Structure| 769-28-8
Structure of 769-28-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 769-28-8 ]

CAS No. :769-28-8 MDL No. :MFCD00006269
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :(CH3)2C5HN(OH)CN InChI Key :OCYMJCILWYHKAU-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :69856
Synonyms :

Calculated chemistry of [ 769-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.71
TPSA : 56.65 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 5.54 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.86 mg/ml ; 0.0666 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.25 mg/ml ; 0.00169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 769-28-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 769-28-8 ]

* 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.

  • Upstream synthesis route of [ 769-28-8 ]
  • Downstream synthetic route of [ 769-28-8 ]

[ 769-28-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 769-28-8 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of Organic Chemistry, 1946, vol. 11, p. 751,756
  • 2
  • [ 769-28-8 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
[2] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 3
  • [ 769-28-8 ]
  • [ 10035-10-6 ]
  • [ 16115-08-5 ]
  • [ 7664-41-7 ]
  • [ 15719-64-9 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 116
  • 4
  • [ 769-28-8 ]
  • [ 1346574-57-9 ]
Reference: [1] Synthetic Communications, 2016, vol. 46, # 14, p. 1215 - 1222
  • 5
  • [ 769-28-8 ]
  • [ 1403254-99-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1556 - 1564
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