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CAS 22396-77-6 1-Acetoxy-4-diethylamino-2-butyne molecular structure lightbox
CAS RN: 22396-77-6

1-Acetoxy-4-diethylamino-2-butyne

Product Availability

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4 package records3 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260501 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 25g Out of stock Inquiry
Batchno.20251229 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250828 5g / 25g Confirm by inquiry Shandong Inquiry
  • Product code: SSC-109139
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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 22396-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22396-77-6 / 4-(diethylamino)but-2-ynyl acetate

Standard CAS: 22396-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22396-77-6
Multi CAS
No
Molecular Formula
C10H17NO2
Molecular Weight
183.250000
Exact Mass
183.125929
SMILES
CCN(CC)CC#CCOC(=O)C
InChI
InChI=1S/C10H17NO2/c1-4-11(5-2)8-6-7-9-13-10(3)12/h4-5,8-9H2,1-3H3
InChIKey
AQEDWWHCJSXKHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
52.2
TPSA
29.54

LogP / Solubility

WLOGP
0.89
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-3.2

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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