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CAS 1072952-01-2 2,4-Diethoxyphenylboronic acid molecular structure lightbox
CAS RN: 1072952-01-2

2,4-Diethoxyphenylboronic acid

  • Product code: SSC-008814
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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: ≥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 1072952-01-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1072952-01-2 / (2,4-diethoxyphenyl)boronic acid

(2,4-Diethoxyphenyl)boronic acid | DTXSID90584905 | RefChem:205517

Standard CAS: 1072952-01-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072952-01-2
Multi CAS
No
Molecular Formula
C10H15BO4
Molecular Weight
210.040000
Exact Mass
210.106339
SMILES
B(C1=C(C=C(C=C1)OCC)OCC)(O)O
InChI
InChI=1S/C10H15BO4/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7,12-13H,3-4H2,1-2H3
InChIKey
KTSBUFFGNADTOT-UHFFFAOYSA-N
Synonyms
(2,4-Diethoxyphenyl)boronic acid DTXSID90584905 RefChem:205517 DTXCID50535670 2,4-Diethoxyphenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.61
TPSA
58.92

LogP / Solubility

WLOGP
0.16
MLOGP
0.15
XLogP3
0.16
Consensus LogP
0.16
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.88

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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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