CAS RN: 1218790-87-4
2,6-DICHLORO-3-FORMYL-BENZENEBORONIC 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.20260404 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1218790-87-4
- Purity/Analytical Methods: >99.0%
1218790-87-4 / (2,6-dichloro-3-formylphenyl)boronic acid
Basic Information
CAS
1218790-87-4
Multi CAS
No
Molecular Formula
C7H5BCl2O3
Molecular Weight
218.830000
Exact Mass
217.970880
SMILES
B(C1=C(C=CC(=C1Cl)C=O)Cl)(O)O
InChI
InChI=1S/C7H5BCl2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
InChIKey
RZQRUQWEJZRMKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.68
TPSA
57.53
LogP / Solubility
WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.71
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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