Home Cart 0 Sign in  

[ CAS No. 126-81-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 126-81-8
Chemical Structure| 126-81-8
Structure of 126-81-8 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 126-81-8 ]

Related Doc. of [ 126-81-8 ]

Alternatived Products of [ 126-81-8 ]
Product Citations

Product Details of [ 126-81-8 ]

CAS No. :126-81-8 MDL No. :MFCD00001588
Formula : C8H12O2 Boiling Point : -
Linear Structure Formula :CH2(COCH2)2C(CH3)2 InChI Key :BADXJIPKFRBFOT-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :31358
Synonyms :

Calculated chemistry of [ 126-81-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.6
TPSA : 34.14 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 2.21
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) : -1.22
Solubility : 8.46 mg/ml ; 0.0603 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 10.9 mg/ml ; 0.0779 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.22 mg/ml ; 0.00869 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 126-81-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Recommend Products
Same Skeleton Products

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Ester Cleavage • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Halogenation • Heat of Combustion • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 126-81-8 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 14376-79-5

[ 14376-79-5 ]

3,3,5,5-Tetramethylcyclohexanone

Similarity: 0.94

Chemical Structure| 4255-62-3

[ 4255-62-3 ]

4,4-Dimethylcyclohexanone

Similarity: 0.94

Chemical Structure| 1660-04-4

[ 1660-04-4 ]

1-Acetyladamantane

Similarity: 0.89

Chemical Structure| 39751-07-0

[ 39751-07-0 ]

Adamantane-2,6-dione

Similarity: 0.83

Chemical Structure| 700-58-3

[ 700-58-3 ]

Adamantan-2-one

Similarity: 0.83

Ketones

Chemical Structure| 14376-79-5

[ 14376-79-5 ]

3,3,5,5-Tetramethylcyclohexanone

Similarity: 0.94

Chemical Structure| 4255-62-3

[ 4255-62-3 ]

4,4-Dimethylcyclohexanone

Similarity: 0.94

Chemical Structure| 1660-04-4

[ 1660-04-4 ]

1-Acetyladamantane

Similarity: 0.89

Chemical Structure| 39751-07-0

[ 39751-07-0 ]

Adamantane-2,6-dione

Similarity: 0.83

Chemical Structure| 700-58-3

[ 700-58-3 ]

Adamantan-2-one

Similarity: 0.83

; ;