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CAS 25790-35-6 1-(2-FURYL)-1,3-BUTANEDIONE molecular structure lightbox
CAS RN: 25790-35-6

1-(2-FURYL)-1,3-BUTANEDIONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250228 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: starshine_CAS25790-35-6
  • Purity/Analytical Methods: >99.0%
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25790-35-6 / 1-(furan-2-yl)butane-1,3-dione

Standard CAS: 25790-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25790-35-6
Multi CAS
No
Molecular Formula
C8H8O3
Molecular Weight
152.150000
Exact Mass
152.047344
SMILES
CC(=O)CC(=O)C1=CC=CO1
InChI
InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
InChIKey
GPYKJDYMMUIUFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
38.34
TPSA
47.28

LogP / Solubility

WLOGP
1.44
MLOGP
1.26
XLogP3
0.4
Consensus LogP
1.03
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.62

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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