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[ CAS No. 1208-86-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1208-86-2
Chemical Structure| 1208-86-2
Chemical Structure| 1208-86-2
Structure of 1208-86-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1208-86-2 ]

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Product Details of [ 1208-86-2 ]

CAS No. :1208-86-2 MDL No. :MFCD00228649
Formula : C13H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :OBHGSIGHEBGGFS-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :14581
Synonyms :

Calculated chemistry of [ 1208-86-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.48
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0701 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.108 mg/ml ; 0.000541 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.1
Solubility : 0.00159 mg/ml ; 0.00000798 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1208-86-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1208-86-2 ]

* 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 [ 1208-86-2 ]
  • Downstream synthetic route of [ 1208-86-2 ]

[ 1208-86-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 104-92-7 ]
  • [ 62-53-3 ]
  • [ 1208-86-2 ]
  • [ 20440-94-2 ]
Reference: [1] Chemical Communications, 2003, # 19, p. 2460 - 2461
  • 2
  • [ 623-12-1 ]
  • [ 62-53-3 ]
  • [ 1208-86-2 ]
  • [ 20440-94-2 ]
Reference: [1] Chemical Communications, 2003, # 19, p. 2460 - 2461
  • 3
  • [ 100-66-3 ]
  • [ 100-65-2 ]
  • [ 1208-86-2 ]
  • [ 1207-92-7 ]
  • [ 1137-77-5 ]
  • [ 263901-48-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 295 - 300
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