CAS RN: 2305615-53-4
2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)terephthalaldehyde
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2305615-53-4
- Purity/Analytical Methods: >99.0%
2305615-53-4 / 2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)terephthalaldehyde
Basic Information
CAS
2305615-53-4
Multi CAS
No
Molecular Formula
C20H28B2O6
Molecular Weight
386.100000
Exact Mass
386.207199
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2C=O)B3OC(C(O3)(C)C)(C)C)C=O
InChI
InChI=1S/C20H28B2O6/c1-17(2)18(3,4)26-21(25-17)15-9-14(12-24)16(10-13(15)11-23)22-27-19(5,6)20(7,8)28-22/h9-12H,1-8H3
InChIKey
VPCFILXBYYEYCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
108.65
TPSA
71.06
LogP / Solubility
WLOGP
1.91
MLOGP
1.7
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
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)
-3.72
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
2.5
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