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CAS 1321848-43-4 4-Acetyl-2-methylphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1321848-43-4

4-Acetyl-2-methylphenylboronic acid pinacol ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 250mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1321848-43-4
  • Purity/Analytical Methods: >99.0%
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1321848-43-4 / 1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

Standard CAS: 1321848-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1321848-43-4
Multi CAS
No
Molecular Formula
C15H21BO3
Molecular Weight
260.140000
Exact Mass
260.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)C)C
InChI
InChI=1S/C15H21BO3/c1-10-9-12(11(2)17)7-8-13(10)16-18-14(3,4)15(5,6)19-16/h7-9H,1-6H3
InChIKey
BDASTGOIWOBHGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.9
TPSA
35.53

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.53

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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