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CAS 121554-09-4 4-n-Octyloxyphenylboronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 121554-09-4

4-n-Octyloxyphenylboronic Acid (contains varying amounts of Anhydride)

  • Product code: SSC-024091
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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: 5g
  • 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 121554-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

121554-09-4 / (4-octoxyphenyl)boronic acid

Standard CAS: 121554-09-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121554-09-4
Multi CAS
No
Molecular Formula
C14H23BO3
Molecular Weight
250.140000
Exact Mass
250.174025
SMILES
B(C1=CC=C(C=C1)OCCCCCCCC)(O)O
InChI
InChI=1S/C14H23BO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,16-17H,2-7,12H2,1H3
InChIKey
WABZSVITXOJJKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.14
TPSA
49.69

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.75

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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