![CAS 1072951-76-8 2-[(4′-TERT-BUTYL-2′-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1213524.gif)
CAS RN: 1072951-76-8
2-[(4′-TERT-BUTYL-2′-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250429 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1072951-76-8
- Purity/Analytical Methods: >99.0%
1072951-76-8 / [2-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid
B-(2-((4-(1,1-Dimethylethyl)-2-methylphenoxy)methyl)phenyl)boronic acid | B-[2-[[4-(1,1-Dimethylethyl)-2-methylphenoxy]methyl]phenyl]boronic acid | RefChem:320511
Basic Information
CAS
1072951-76-8
Multi CAS
No
Molecular Formula
C18H23BO3
Molecular Weight
298.200000
Exact Mass
298.174025
SMILES
B(C1=CC=CC=C1COC2=C(C=C(C=C2)C(C)(C)C)C)(O)O
InChI
InChI=1S/C18H23BO3/c1-13-11-15(18(2,3)4)9-10-17(13)22-12-14-7-5-6-8-16(14)19(20)21/h5-11,20-21H,12H2,1-4H3
InChIKey
DUXBNUDEXAKRNL-UHFFFAOYSA-N
Synonyms
B-(2-((4-(1,1-Dimethylethyl)-2-methylphenoxy)methyl)phenyl)boronic acid
B-[2-[[4-(1,1-Dimethylethyl)-2-methylphenoxy]methyl]phenyl]boronic acid
RefChem:320511
(2-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronic acid
2-[(4'-tert-Butyl-2'-methylphenoxy)methyl]phenylboronic acid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.48
TPSA
49.69
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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