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CAS 13989-32-7 2-(Diethylamino)ethenol hydrochloride molecular structure lightbox
CAS RN: 13989-32-7

2-(Diethylamino)ethenol hydrochloride

  • Product code: SSC-050390
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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: ≥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 13989-32-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13989-32-7 / N-ethoxy-N-ethylethanamine chloride

Standard CAS: 13989-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13989-32-7
Multi CAS
No
Molecular Formula
C6H15ClNO-
Molecular Weight
152.640000
Exact Mass
152.084217
SMILES
CCN(CC)OCC.[Cl-]
InChI
InChI=1S/C6H15NO.ClH/c1-4-7(5-2)8-6-3;/h4-6H2,1-3H3;1H/p-1
InChIKey
FWPPKSCKERLEGX-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
34.55
TPSA
12.47

LogP / Solubility

WLOGP
-1.72
MLOGP
-1.52
XLogP3
-1.72
Consensus LogP
-1.65
Log S (ESOL)
0.56
Class (ESOL)
Highly soluble
Log S (Ali)
0.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.29
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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