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CAS 51956-33-3 BARIUM CARBONATE-13C molecular structure lightbox
CAS RN: 51956-33-3

BARIUM CARBONATE-13C

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  • Product code: starshine_CAS51956-33-3
  • Purity/Analytical Methods: >99.0%
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51956-33-3 / barium(2+) carbonate

Standard CAS: 51956-33-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51956-33-3
Multi CAS
Yes
Molecular Formula
CBAO3
Molecular Weight
197.340000
Exact Mass
197.889991
InChI
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/i1+1;
InChIKey
AYJRCSIUFZENHW-YTBWXGASSA-L

Physical Properties

Melting Point
ERG is for "Barium compound, n.o.s." Vapor pressure is negligible. 811 °C 1380 °C (decomposes) No melting point; decomposes at >1300 °C
Density
4.3 at 68 °F (USCG, 1999) - Denser than water; will sink 4.308 g/cu cm 4.43 g/cm³
Physical Description
Barium carbonate is a white powder. It is insoluble in water and soluble in most acids, with the exception of sulfuric acid. It has a specific gravity of 4.275. It is toxic by ingestion. Dry Powder; Liquid Water insoluble, white powder; [CAMEO] WHITE CRYSTALLINE POWDER.
Appearance
White, heavy powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
5
H-bond acceptors
3
Molar refractivity
11.15
TPSA
63.19

LogP / Solubility

WLOGP
-2.83
MLOGP
-2.49
XLogP3
-2.83
Consensus LogP
-2.72
Log S (ESOL)
0.72
Class (ESOL)
Highly soluble
Log S (Ali)
0.86
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.4
Class (SILICOS-IT)
Highly 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)
-5.93

Drug-likeness / Medicinal Chemistry

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

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