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CAS 304695-31-6 BARIUM ACETYLACETONATE HYDRATE molecular structure lightbox
CAS RN: 304695-31-6

BARIUM ACETYLACETONATE HYDRATE

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260218 100g In stock Inquiry
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  • Product code: starshine_CAS304695-31-6
  • Purity/Analytical Methods: >99.0%
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304695-31-6 / barium(2+);bis((Z)-4-oxopent-2-en-2-olate);hydrate

Standard CAS: 304695-31-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304695-31-6
Multi CAS
Yes
Molecular Formula
C10H16BAO5
Molecular Weight
353.560000
Exact Mass
354.005021
InChI
InChI=1S/2C5H8O2.Ba.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2/b2*4-3-;;
InChIKey
HYRVTHFPMWHAEG-SUKNRPLKSA-L

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.24
TPSA
111.76

LogP / Solubility

WLOGP
-1.53
MLOGP
-1.32
XLogP3
-1.53
Consensus LogP
-1.46
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96

Drug-likeness / Medicinal Chemistry

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

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