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CAS 2802-08-6 trans-4-(DiMethylaMino)-3-buten-2-one molecular structure lightbox
CAS RN: 2802-08-6

trans-4-(DiMethylaMino)-3-buten-2-one

  • Product code: SSC-128589
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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 2802-08-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry

2802-08-6 / 4-(dimethylamino)but-3-en-2-one

Standard CAS: 2802-08-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2802-08-6
Multi CAS
Yes
Molecular Formula
C6H11NO
Molecular Weight
113.160000
Exact Mass
113.084064
InChI
InChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3
InChIKey
QPWSKIGAQZAJKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
33.51
TPSA
20.31

LogP / Solubility

WLOGP
0.65
MLOGP
0.56
XLogP3
0.3
Consensus LogP
0.5
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.18
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)
-2.95

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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