CAS RN: 12084-29-6
BARIUM 2,4-PENTANEDIONATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS12084-29-6
- Purity/Analytical Methods: >99.0%
12084-29-6 / barium(2+);bis((Z)-4-oxopent-2-en-2-olate)
Barium2,4-pentanedionate | PCCXJFCCJLNBDF-UHFFFAOYSA-N
Basic Information
CAS
12084-29-6
Multi CAS
Yes
Molecular Formula
C10H14BaO4
Molecular Weight
335.540000
Exact Mass
335.994456
SMILES
C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ba+2]
InChI
InChI=1S/2C5H8O2.Ba/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;
InChIKey
DJHZYHWLGNJISM-FDGPNNRMSA-L
Synonyms
Barium2,4-pentanedionate
PCCXJFCCJLNBDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.63
TPSA
80.26
LogP / Solubility
WLOGP
-0.7
MLOGP
-0.6
XLogP3
-0.7
Consensus LogP
-0.67
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
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)
-5.27
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501
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