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CAS 832739-17-0 1-(3,4-DIMETHOXY-PHENYL)-4,4-DIFLUOROBUTANE-1,3-DIONE molecular structure lightbox
CAS RN: 832739-17-0

1-(3,4-DIMETHOXY-PHENYL)-4,4-DIFLUOROBUTANE-1,3-DIONE

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2 package records0 with current stock1 grade group
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Batchno.20260612 1g Out of stock Inquiry
Batchno.20251112 250mg Out of stock Inquiry
  • Product code: starshine_CAS832739-17-0
  • Purity/Analytical Methods: >99.0%
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832739-17-0 / 1-(3,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione

Standard CAS: 832739-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
832739-17-0
Multi CAS
Yes
Molecular Formula
C12F2H12O4
Molecular Weight
258.220000
Exact Mass
258.070365
InChI
InChI=1S/C12H12F2O4/c1-17-10-4-3-7(5-11(10)18-2)8(15)6-9(16)12(13)14/h3-5,12H,6H2,1-2H3
InChIKey
AVDSTVAJJVDQLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
59.5
TPSA
52.6

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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