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CAS 1704069-53-3 (3-(1-Morpholinoethyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1704069-53-3

(3-(1-Morpholinoethyl)phenyl)boronic acid

  • Product code: SSC-074967
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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 1704069-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1704069-53-3 / [3-(1-morpholin-4-ylethyl)phenyl]boronic acid

Standard CAS: 1704069-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1704069-53-3
Multi CAS
No
Molecular Formula
C12H18BNO3
Molecular Weight
235.090000
Exact Mass
235.137974
SMILES
B(C1=CC(=CC=C1)C(C)N2CCOCC2)(O)O
InChI
InChI=1S/C12H18BNO3/c1-10(14-5-7-17-8-6-14)11-3-2-4-12(9-11)13(15)16/h2-4,9-10,15-16H,5-8H2,1H3
InChIKey
BOELVXGEIYBQOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.07
TPSA
52.93

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
-0.24
Consensus LogP
-0.23
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-4.32

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
2

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