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CAS 121219-08-7 4-Hexyloxyphenylboronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 121219-08-7

4-Hexyloxyphenylboronic Acid (contains varying amounts of Anhydride)

  • Product code: SSC-023000
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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: 10g
  • 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 121219-08-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry

121219-08-7 / (4-hexoxyphenyl)boronic acid

4-Hexyloxyphenylboronic acid | B-[4-(Hexyloxy)phenyl]boronic acid | DTXSID80394979

Standard CAS: 121219-08-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121219-08-7
Multi CAS
Yes
Molecular Formula
C12H19BO3
Molecular Weight
222.090000
Exact Mass
222.142725
SMILES
B(C1=CC=C(C=C1)OCCCCCC)(O)O
InChI
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
InChIKey
XYNVLFGOOWUKQS-UHFFFAOYSA-N
Synonyms
4-Hexyloxyphenylboronic acid B-[4-(Hexyloxy)phenyl]boronic acid DTXSID80394979 B-(4-(Hexyloxy)phenyl)boronic acid RefChem:523612

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.9
TPSA
49.69

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.33
Consensus LogP
1.28
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-3.13

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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