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CAS 736989-93-8 Methyl 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2-naphthoate molecular structure lightbox
CAS RN: 736989-93-8

Methyl 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2-naphthoate

  • Product code: SSC-183103
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 736989-93-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

736989-93-8 / methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

Standard CAS: 736989-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
736989-93-8
Multi CAS
No
Molecular Formula
BC18H21O4
Molecular Weight
312.200000
Exact Mass
312.153289
InChI
InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3
InChIKey
WEDOOEMXFXWHAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91
TPSA
44.76

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-2.55

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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