CAS RN: 1072945-84-6
2-(4-Boronophenoxy)acetic acid, (4-Boronophenoxy)acetic 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.20250115 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1072945-84-6
- Purity/Analytical Methods: >99.0%
1072945-84-6 / 2-(4-boronophenoxy)acetic acid
4-(Carboxymethoxy)phenylboronic acid | 2-(4-Boronophenoxy)acetic acid | MFCD03425920
Basic Information
CAS
1072945-84-6
Multi CAS
No
Molecular Formula
C8H9BO5
Molecular Weight
195.970000
Exact Mass
196.054304
SMILES
B(C1=CC=C(C=C1)OCC(=O)O)(O)O
InChI
InChI=1S/C8H9BO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,12-13H,5H2,(H,10,11)
InChIKey
RJTGNLGIQQFSEI-UHFFFAOYSA-N
Synonyms
4-(Carboxymethoxy)phenylboronic acid
2-(4-Boronophenoxy)acetic acid
MFCD03425920
2-[4-(dihydroxyboranyl)phenoxy]acetic acid
(4-Boronophenoxy)acetic acid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
49.4
TPSA
86.99
LogP / Solubility
WLOGP
-1.17
MLOGP
-1.03
XLogP3
-1.17
Consensus LogP
-1.12
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
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)
-4.75
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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- CAS RN: 1072945-89-1
- Product Code: starshine_CAS1072945-89-1
- Purity/Analytical method: >99.0%
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