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[ CAS No. 612532-52-2 ] {[proInfo.proName]}

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Chemical Structure| 612532-52-2
Chemical Structure| 612532-52-2
Structure of 612532-52-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 612532-52-2 ]

CAS No. :612532-52-2 MDL No. :MFCD03412718
Formula : C9H12FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :CCJPLYPJQZYBLI-UHFFFAOYSA-N
M.W : 169.20 Pubchem ID :22115252
Synonyms :

Calculated chemistry of [ 612532-52-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.85
TPSA : 46.25 ?2

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) : 1.6
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.38

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 : 6.25 mg/ml ; 0.0369 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 12.4 mg/ml ; 0.0733 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.431 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 612532-52-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 612532-52-2 ]

* 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 [ 612532-52-2 ]

[ 612532-52-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 612532-52-2 ]
  • [ 24424-99-5 ]
  • [ 862466-16-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690
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