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CAS 36885-31-1 BARIUM FOD, DIHYDRATE molecular structure lightbox
CAS RN: 36885-31-1

BARIUM FOD, DIHYDRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS36885-31-1
  • Purity/Analytical Methods: >99.0%
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36885-31-1 / barium(2+);bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

Standard CAS: 36885-31-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36885-31-1
Multi CAS
Yes
Molecular Formula
C20H20BAF14O4
Molecular Weight
727.700000
Exact Mass
728.019050
InChI
InChI=1S/2C10H11F7O2.Ba/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
InChIKey
NCPWXEUADOWGIO-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
102.74
TPSA
80.26

LogP / Solubility

WLOGP
4.98
MLOGP
4.44
XLogP3
4.98
Consensus LogP
4.8
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63

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
4

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