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CAS 1421061-31-5 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[(1E)-2-(3-methylphenyl)ethenyl]- molecular structure lightbox
CAS RN: 1421061-31-5

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[(1E)-2-(3-methylphenyl)ethenyl]-

  • Product code: SSC-052819
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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 1421061-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1421061-31-5 / 4,4,5,5-tetramethyl-2-[(E)-2-(3-methylphenyl)ethenyl]-1,3,2-dioxaborolane

Standard CAS: 1421061-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421061-31-5
Multi CAS
No
Molecular Formula
C15H21BO2
Molecular Weight
244.140000
Exact Mass
244.163460
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC=CC(=C2)C
InChI
InChI=1S/C15H21BO2/c1-12-7-6-8-13(11-12)9-10-16-17-14(2,3)15(4,5)18-16/h6-11H,1-5H3/b10-9+
InChIKey
RYYOODZZGKJVFR-MDZDMXLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
76.3
TPSA
18.46

LogP / Solubility

WLOGP
3.64
MLOGP
3.21
XLogP3
3.64
Consensus LogP
3.5
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-1.63

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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