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CAS 608534-39-0 (E)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PROPEN-1-OL molecular structure lightbox
CAS RN: 608534-39-0

(E)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PROPEN-1-OL

  • Product code: SSC-169532
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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: 1g
  • Available purity: ≥95%
  • 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 608534-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

608534-39-0 / (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

Standard CAS: 608534-39-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
608534-39-0
Multi CAS
Yes
Molecular Formula
BC9H17O3
Molecular Weight
184.040000
Exact Mass
184.127075
InChI
InChI=1S/C9H17BO3/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6,11H,7H2,1-4H3/b6-5+
InChIKey
RLTDGBMRNFUOPQ-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.31
TPSA
38.69

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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