![CAS 2248640-53-9 1,3,2-Dioxaborolane, 2,2′-(2,2′-dichloro[1,1′-biphenyl]-3,3′-diyl)bis[4,4,5,5-tetramethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2248640-53-9.gif)
CAS RN: 2248640-53-9
1,3,2-Dioxaborolane, 2,2′-(2,2′-dichloro[1,1′-biphenyl]-3,3′-diyl)bis[4,4,5,5-tetramethyl-
- Product code: SSC-109975
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2248640-53-9 / 2-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2248640-53-9
Multi CAS
No
Molecular Formula
C24H30B2Cl2O4
Molecular Weight
475.000000
Exact Mass
474.170725
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C3=CC=CC(=C3Cl)B4OC(C(O4)(C)C)(C)C)Cl
InChI
InChI=1S/C24H30B2Cl2O4/c1-21(2)22(3,4)30-25(29-21)17-13-9-11-15(19(17)27)16-12-10-14-18(20(16)28)26-31-23(5,6)24(7,8)32-26/h9-14H,1-8H3
InChIKey
YWONMAYPLKAIPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
133.33
TPSA
36.92
LogP / Solubility
WLOGP
5.26
MLOGP
4.66
XLogP3
5.26
Consensus LogP
5.06
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 2249435-90-1 [1,1′-Biphenyl]-4-carboxamide, N-[3-[[(4-fluorophenyl)sulfonyl]amino]-4-hydroxyphenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2249435-90-1.gif)
