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[ CAS No. 142-08-5 ] {[proInfo.proName]}

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Chemical Structure| 142-08-5
Chemical Structure| 142-08-5
Structure of 142-08-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 142-08-5 ]

CAS No. :142-08-5 MDL No. :MFCD00462283
Formula : C5H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :UBQKCCHYAOITMY-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :8871
Synonyms :
Pyridin-2-one;α-Hydroxypyridine
Chemical Name :Pyridin-2(1H)-one

Calculated chemistry of [ 142-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
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 : 27.06
TPSA : 32.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 19.0 mg/ml ; 0.2 mol/l
Class : Very soluble
Log S (Ali) : 0.36
Solubility : 218.0 mg/ml ; 2.29 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.84
Solubility : 1.36 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 142-08-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 142-08-5 ]

* 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 [ 142-08-5 ]
  • Downstream synthetic route of [ 142-08-5 ]

[ 142-08-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 142-08-5 ]
  • [ 141699-59-4 ]
  • [ 887928-35-0 ]
Reference: [1] Patent: WO2006/55951, 2006, A2, . Location in patent: Page/Page column 64
[2] Patent: WO2006/63113, 2006, A2, . Location in patent: Page/Page column 123
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