![CAS 1417036-32-8 1-[2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1417036-32-8.gif)
CAS RN: 1417036-32-8
1-[2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one
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.20260321 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417036-32-8
- Purity/Analytical Methods: >99.0%
1417036-32-8 / 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
Basic Information
CAS
1417036-32-8
Multi CAS
No
Molecular Formula
C14H18BClO3
Molecular Weight
280.560000
Exact Mass
280.103752
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)C)Cl
InChI
InChI=1S/C14H18BClO3/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKey
OJZIJXVVLUQHKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
77.17
TPSA
35.53
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-2.41
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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