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CAS 2096330-10-6 Methyl 2-chloro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 2096330-10-6

Methyl 2-chloro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250706 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096330-10-6
  • Purity/Analytical Methods: >99.0%
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2096330-10-6 / methyl 2-chloro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Standard CAS: 2096330-10-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096330-10-6
Multi CAS
No
Molecular Formula
C15H20BClO4
Molecular Weight
310.600000
Exact Mass
310.114317
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)C(=O)OC)Cl)C
InChI
InChI=1S/C15H20BClO4/c1-9-7-10(8-11(12(9)17)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3
InChIKey
ISLNWYBITMRHFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
83.24
TPSA
44.76

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
2.73
Consensus LogP
2.63
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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