Home Cart 0 Sign in  
X

[ CAS No. 944906-76-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 944906-76-7
Chemical Structure| 944906-76-7
Chemical Structure| 944906-76-7
Structure of 944906-76-7 * Storage: {[proInfo.prStorage]}
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 [ 944906-76-7 ]

Related Doc. of [ 944906-76-7 ]

Alternatived Products of [ 944906-76-7 ]
Product Citations

Product Details of [ 944906-76-7 ]

CAS No. :944906-76-7 MDL No. :MFCD10697506
Formula : C6H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YFNDBQRGZTZNRU-UHFFFAOYSA-N
M.W : 219.04 Pubchem ID :599998
Synonyms :

Calculated chemistry of [ 944906-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.37
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.935 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.857 mg/ml ; 0.00391 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.581 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 944906-76-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 944906-76-7 ]

* 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 [ 944906-76-7 ]
Recommend Products
Same Skeleton Products
Historical Records