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CAS 647836-56-4 [2,2-BINAPHTHALEN]-6-YLBORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 647836-56-4

[2,2-BINAPHTHALEN]-6-YLBORONIC ACID PINACOL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS647836-56-4
  • Purity/Analytical Methods: >99.0%
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647836-56-4 / 4,4,5,5-tetramethyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-1,3,2-dioxaborolane

Standard CAS: 647836-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
647836-56-4
Multi CAS
No
Molecular Formula
BC26H25O2
Molecular Weight
380.300000
Exact Mass
380.194760
InChI
InChI=1S/C26H25BO2/c1-25(2)26(3,4)29-27(28-25)24-14-13-22-16-21(11-12-23(22)17-24)20-10-9-18-7-5-6-8-19(18)15-20/h5-17H,1-4H3
InChIKey
FNSPLMHDWSEQMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
122.61
TPSA
18.46

LogP / Solubility

WLOGP
5.96
MLOGP
5.27
XLogP3
5.96
Consensus LogP
5.73
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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