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CAS 18856-72-9 2,4-Pentanedione, 3-[(dimethylamino)methylene]- molecular structure lightbox
CAS RN: 18856-72-9

2,4-Pentanedione, 3-[(dimethylamino)methylene]-

  • Product code: SSC-087761
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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 18856-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

18856-72-9 / 3-(dimethylaminomethylidene)pentane-2,4-dione

Standard CAS: 18856-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18856-72-9
Multi CAS
No
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
SMILES
CC(=O)C(=CN(C)C)C(=O)C
InChI
InChI=1S/C8H13NO2/c1-6(10)8(7(2)11)5-9(3)4/h5H,1-4H3
InChIKey
YRRNMPHVJUDOEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
43.13
TPSA
37.38

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.2
Consensus LogP
0.45
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.23

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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