![CAS 1358754-78-5 4,4,5,5-tetramethyl-2-[4-(4-methylphenoxy)phenyl]-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1358754-78-5.gif)
CAS RN: 1358754-78-5
4,4,5,5-tetramethyl-2-[4-(4-methylphenoxy)phenyl]-1,3,2-dioxaborolane
- Product code: SSC-044461
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.
1358754-78-5 / 4,4,5,5-tetramethyl-2-[4-(4-methylphenoxy)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
1358754-78-5
Multi CAS
No
Molecular Formula
C19H23BO3
Molecular Weight
310.200000
Exact Mass
310.174025
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OC3=CC=C(C=C3)C
InChI
InChI=1S/C19H23BO3/c1-14-6-10-16(11-7-14)21-17-12-8-15(9-13-17)20-22-18(2,3)19(4,5)23-20/h6-13H,1-5H3
InChIKey
GRIGXGSKZWWIRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
93.41
TPSA
27.69
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
4.09
Consensus LogP
3.93
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.71
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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