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CAS 1160924-30-0 3-forMyll-trans-beta-styrylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1160924-30-0

3-forMyll-trans-beta-styrylboronic acid pinacol ester

  • Product code: SSC-016222
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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 1160924-30-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1160924-30-0 / 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzaldehyde

(E)-3-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)vinyl)benzaldehyde | 3-[(e)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzaldehyde | starbld0016945

Standard CAS: 1160924-30-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1160924-30-0
Multi CAS
Yes
Molecular Formula
C15H19BO3
Molecular Weight
258.120000
Exact Mass
258.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC(=CC=C2)C=O
InChI
InChI=1S/C15H19BO3/c1-14(2)15(3,4)19-16(18-14)9-8-12-6-5-7-13(10-12)11-17/h5-11H,1-4H3/b9-8+
InChIKey
AYHHLGOKVQPHGU-CMDGGOBGSA-N
Synonyms
(E)-3-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)vinyl)benzaldehyde 3-[(e)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzaldehyde starbld0016945 SCHEMBL2933713 MFCD19703866

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
76.95
TPSA
35.53

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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