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CAS 627906-96-1 5,5-Dimethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborinane molecular structure lightbox
CAS RN: 627906-96-1

5,5-Dimethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborinane

  • Product code: SSC-172118
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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: 25g
  • 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 627906-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

627906-96-1 / 5,5-dimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane

Standard CAS: 627906-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
627906-96-1
Multi CAS
No
Molecular Formula
BC15H17O2
Molecular Weight
240.110000
Exact Mass
240.132160
InChI
InChI=1S/C15H17BO2/c1-15(2)10-17-16(18-11-15)14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,10-11H2,1-2H3
InChIKey
PYUGEXFBFIGNIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
75.02
TPSA
18.46

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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