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CAS 161395-97-7 3-ACETOXY-1-PROPENYLBORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 161395-97-7

3-ACETOXY-1-PROPENYLBORONIC ACID PINACOL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-069089
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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: ＞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 161395-97-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

161395-97-7 / [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] acetate

Standard CAS: 161395-97-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161395-97-7
Multi CAS
No
Molecular Formula
C11H19BO4
Molecular Weight
226.080000
Exact Mass
226.137639
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/COC(=O)C
InChI
InChI=1S/C11H19BO4/c1-9(13)14-8-6-7-12-15-10(2,3)11(4,5)16-12/h6-7H,8H2,1-5H3/b7-6+
InChIKey
ZXBRLGZFCXGTBA-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
61.86
TPSA
44.76

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.87

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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