barium(2+) ion (13C)carbonate

• ChemBase ID: 135969
• Molecular Formular: CBaO3
• Molecular Mass: 198.32855484
• Monoisotopic Mass: 198.8933457
• SMILES: [13C](=O)([O-])[O-].[Ba+2]
• Canonical SMILES: [O-][13C](=O)[O-].[Ba+2]
• InChI: InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/i1+1
• InChIKey: AYJRCSIUFZENHW-YTBWXGASSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (^1^3C)carbonate
• IUPAC Traditional name: barium(2+) ion (^1^3C)carbonate
• Synonyms: Barium carbonate-13C; Carbonic-13C Acid Barium Salt; Barium Carbonate-13C; 碳酸钡-13C

Database IDs

• CAS Number: 51956-33-3
• MDL Number: MFCD00003449
• Beilstein Number: 4826209
• PubChem SID: 162230240; 24856741
• PubChem CID: 12598096

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 31.1724 cm^3
• Polarizability: 3.6386902 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 811 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1564 6.1/PG 2

Product Information

• Isotopic Purity: 90 atom % 13C; 98 atom % 13C
• Mol. Weight: mol wt 198.23 by atom % calculation; mol wt 198.32 by atom % calculation
• Linear Formula: Ba13CO3

DETAILS

Sigma Aldrich - 277193

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 600202

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B118672

A stable Barium Carbonate isotope used for studies on drug metabolism.

REFERENCES

• Horie, M. et al.: Yakug. Zas., 97, 805 (1977)