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[ CAS No. 611-24-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 611-24-5
Chemical Structure| 611-24-5
Structure of 611-24-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 611-24-5 ]

CAS No. :611-24-5 MDL No. :MFCD00462180
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :JHKKTXXMAQLGJB-UHFFFAOYSA-N
M.W : 123.15 Pubchem ID :69138
Synonyms :

Calculated chemistry of [ 611-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.77
TPSA : 32.26 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.21 mg/ml ; 0.00983 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 1.79 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 0.749 mg/ml ; 0.00608 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 611-24-5 ]

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

Application In Synthesis of [ 611-24-5 ]

* 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.

  • Downstream synthetic route of [ 611-24-5 ]
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