sodium hydrogen (13C)carbonate

• ChemBase ID: 136126
• Molecular Formular: CHNaO3
• Molecular Mass: 84.99926484
• Monoisotopic Mass: 84.98569301
• SMILES: [13C](=O)(O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)O.[Na+]
• InChI: InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1/i1+1
• InChIKey: UIIMBOGNXHQVGW-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen (^1^3C)carbonate
• IUPAC Traditional name: sodium hydrogen (^1^3C)carbonate
• Synonyms: Sodium hydrogencarbonate-13C; Sodium bicarbonate-13C; 碳酸氢钠-13C; 重碳酸钠-13C

Database IDs

• CAS Number: 87081-58-1
• MDL Number: MFCD00084061
• PubChem SID: 24863032; 162230397
• PubChem CID: 23693623

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 20.3353 cm^3
• Polarizability: 3.759794 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 13C; 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 84.98 by atom % calculation
• Linear Formula: NaH13CO3

DETAILS

Sigma Aldrich - 660930

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 - 372382

Packaging
1 g in glass bottle
250 mg in glass bottle
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.