![CAS 1429324-74-2 [3-hydroxy-5-(methoxycarbonyl)phenyl]boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429324-74-2.gif)
CAS RN: 1429324-74-2
[3-hydroxy-5-(methoxycarbonyl)phenyl]boronic acid
- Product code: SSC-054234
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1429324-74-2 / (3-hydroxy-5-methoxycarbonylphenyl)boronic acid
Basic Information
CAS
1429324-74-2
Multi CAS
No
Molecular Formula
C8H9BO5
Molecular Weight
195.970000
Exact Mass
196.054304
SMILES
B(C1=CC(=CC(=C1)O)C(=O)OC)(O)O
InChI
InChI=1S/C8H9BO5/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,10,12-13H,1H3
InChIKey
JYTCXJZHDIIGBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
49.27
TPSA
86.99
LogP / Solubility
WLOGP
-1.14
MLOGP
-1
XLogP3
-1.14
Consensus LogP
-1.09
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
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)
-4.73
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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