![CAS 148896-39-3 Bis(10-hydroxybenzo[h]quinolinato)beryllium molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/148896-39-3.gif)
CAS RN: 148896-39-3
Bis(10-hydroxybenzo[h]quinolinato)beryllium
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS148896-39-3
- Purity/Analytical Methods: >99.0%
148896-39-3 / beryllium bis(benzo[h]quinolin-10-olate)
Basic Information
CAS
148896-39-3
Multi CAS
No
Molecular Formula
C26H16BeN2O2
Molecular Weight
397.400000
Exact Mass
397.133361
SMILES
[Be+2].C1=CC2=C(C(=C1)[O-])C3=C(C=CC=N3)C=C2.C1=CC2=C(C(=C1)[O-])C3=C(C=CC=N3)C=C2
InChI
InChI=1S/2C13H9NO.Be/c2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h2*1-8,15H;/q;;+2/p-2
InChIKey
GQVWHWAWLPCBHB-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
28
H-bond acceptors
4
Molar refractivity
123.14
TPSA
71.9
LogP / Solubility
WLOGP
4.54
MLOGP
4.02
XLogP3
4.54
Consensus LogP
4.37
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Acute Toxic
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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