CAS RN: 1072951-97-3
2-ISOBUTOXY-6-METHOXYPHENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250504 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1072951-97-3
- Purity/Analytical Methods: >99.0%
1072951-97-3 / [2-methoxy-6-(2-methylpropoxy)phenyl]boronic acid
2-Isobutoxy-6-methoxyphenylboronic acid | (2-Isobutoxy-6-methoxyphenyl)boronic acid | [2-Methoxy-6-(2-methylpropoxy)phenyl]boronic acid
Basic Information
CAS
1072951-97-3
Multi CAS
No
Molecular Formula
C11H17BO4
Molecular Weight
224.060000
Exact Mass
224.121989
SMILES
B(C1=C(C=CC=C1OCC(C)C)OC)(O)O
InChI
InChI=1S/C11H17BO4/c1-8(2)7-16-10-6-4-5-9(15-3)11(10)12(13)14/h4-6,8,13-14H,7H2,1-3H3
InChIKey
RROWNDUHJNWYQP-UHFFFAOYSA-N
Synonyms
2-Isobutoxy-6-methoxyphenylboronic acid
(2-Isobutoxy-6-methoxyphenyl)boronic acid
[2-Methoxy-6-(2-methylpropoxy)phenyl]boronic acid
MFCD08276827
SCHEMBL12537844
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.15
TPSA
58.92
LogP / Solubility
WLOGP
0.41
MLOGP
0.36
XLogP3
0.41
Consensus LogP
0.39
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1072952-07-8
- Product Code: starshine_CAS1072952-07-8
- Purity/Analytical method: >99.0%
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