CAS RN: 1338777-82-4
OC1801, 2,2′-(2,5-Dimethoxy-1,4-phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
- Product code: SSC-040910
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: 0.25g, 1g, 5g
- Available purity: >98%
- Inventory rows with stock: 3
- 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.
1338777-82-4 / 2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1338777-82-4
Multi CAS
No
Molecular Formula
C20H32B2O6
Molecular Weight
390.100000
Exact Mass
390.238499
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2OC)B3OC(C(O3)(C)C)(C)C)OC
InChI
InChI=1S/C20H32B2O6/c1-17(2)18(3,4)26-21(25-17)13-11-16(24-10)14(12-15(13)23-9)22-27-19(5,6)20(7,8)28-22/h11-12H,1-10H3
InChIKey
FQSYTHXOJUIUBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
110.98
TPSA
55.38
LogP / Solubility
WLOGP
2.3
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
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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