Home Cart 0 Sign in  

[ CAS No. 1127-76-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1127-76-0
Chemical Structure| 1127-76-0
Structure of 1127-76-0 * 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 [ 1127-76-0 ]

Related Doc. of [ 1127-76-0 ]

Alternatived Products of [ 1127-76-0 ]
Product Citations

Product Details of [ 1127-76-0 ]

CAS No. :1127-76-0 MDL No. :MFCD00004049
Formula : C12H12 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZMXIYERNXPIYFR-UHFFFAOYSA-N
M.W : 156.22 Pubchem ID :14315
Synonyms :

Calculated chemistry of [ 1127-76-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.72
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 4.83
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.77

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0115 mg/ml ; 0.0000739 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0119 mg/ml ; 0.0000764 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00221 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 1127-76-0 ]

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

Technical Information

Historical Records

Related Functional Groups of
[ 1127-76-0 ]

Aryls

Chemical Structure| 613-33-2

[ 613-33-2 ]

4,4'-Dimethyldiphenyl

Similarity: 0.94

Chemical Structure| 612-71-5

[ 612-71-5 ]

1,3,5-Triphenylbenzene

Similarity: 0.94

Chemical Structure| 92-94-4

[ 92-94-4 ]

p-Terphenyl

Similarity: 0.94

Chemical Structure| 2039-93-2

[ 2039-93-2 ]

But-1-en-2-ylbenzene

Similarity: 0.89

Chemical Structure| 259-79-0

[ 259-79-0 ]

Biphenylene

Similarity: 0.89

; ;