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CAS 1242422-55-4 4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide molecular structure lightbox
CAS RN: 1242422-55-4

4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1242422-55-4
  • Purity/Analytical Methods: >99.0%
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1242422-55-4 / 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 1242422-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242422-55-4
Multi CAS
No
Molecular Formula
C13H17BClNO3
Molecular Weight
281.540000
Exact Mass
281.099001
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)N)Cl
InChI
InChI=1S/C13H17BClNO3/c1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15/h5-7H,1-4H3,(H2,16,17)
InChIKey
PPSCAMMTKWUFJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.69
TPSA
61.55

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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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