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CAS 690632-26-9 METHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-BENZOTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 690632-26-9

METHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-BENZOTHIOPHENE-2-CARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250929 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS690632-26-9
  • Purity/Analytical Methods: >99.0%
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690632-26-9 / methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

Standard CAS: 690632-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690632-26-9
Multi CAS
No
Molecular Formula
BC16H19O4S
Molecular Weight
318.200000
Exact Mass
318.109710
InChI
InChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-6-7-12-10(8-11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
InChIKey
XCYQFYKHKQJYJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
88.88
TPSA
44.76

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.99
Consensus LogP
2.87
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

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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