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[ CAS No. 61444-37-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 61444-37-9
Chemical Structure| 61444-37-9
Chemical Structure| 61444-37-9
Structure of 61444-37-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61444-37-9 ]

CAS No. :61444-37-9 MDL No. :N/A
Formula : C12H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UZJQQWFHPLYECS-KQQUZDAGSA-N
M.W : 196.29 Pubchem ID :6380466
Synonyms :

Calculated chemistry of [ 61444-37-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.58
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.13
TPSA : 26.3 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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.47
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.484 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0582 mg/ml ; 0.000297 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.552 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.84

Safety of [ 61444-37-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P210-P264-P280-P370+P378-P302+P352-P332+P313-P362-P403+P235 UN#:N/A
Hazard Statements:H315-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61444-37-9 ]

* 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 [ 61444-37-9 ]

[ 61444-37-9 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
entspr. Hexenol, entspr. Hexensaeure;
Same Skeleton Products
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