CAS RN: 1448869-97-3
4-Hydroxymethyl-2-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.20250730 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1448869-97-3
- Purity/Analytical Methods: >99.0%
1448869-97-3 / [4-(hydroxymethyl)-2-methoxyphenyl]boronic acid
Basic Information
CAS
1448869-97-3
Multi CAS
No
Molecular Formula
C8H11BO4
Molecular Weight
181.980000
Exact Mass
182.075039
SMILES
B(C1=C(C=C(C=C1)CO)OC)(O)O
InChI
InChI=1S/C8H11BO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10-12H,5H2,1H3
InChIKey
URBPGQWDDRHAHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
48.74
TPSA
69.92
LogP / Solubility
WLOGP
-1.13
MLOGP
-1
XLogP3
-1.13
Consensus LogP
-1.09
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63
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
1.5
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