CAS RN: 1132669-91-0
4-Chloro-2-forMylphenylboronic acid, pinacol ester
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.20250731 | 250mg / 1g / 5g / 25g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1132669-91-0
- Purity/Analytical Methods: >99.0%
1132669-91-0 / 5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde | 4-Chloro-2-formylphenylboronic acid, pinacol ester | 4-Chloro-2-formylphenylboronic acid pinacol ester
Basic Information
CAS
1132669-91-0
Multi CAS
Yes
Molecular Formula
C13H16BClO3
Molecular Weight
266.530000
Exact Mass
266.088102
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)Cl)C=O
InChI
InChI=1S/C13H16BClO3/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-8H,1-4H3
InChIKey
JSGQMZRCRXFFKM-UHFFFAOYSA-N
Synonyms
5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
4-Chloro-2-formylphenylboronic acid, pinacol ester
4-Chloro-2-formylphenylboronic acid pinacol ester
MFCD18731001
(4-chloro-2-formylphenyl)boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.56
TPSA
35.53
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.45
Consensus LogP
2.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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