carbonic acid di(15N)amine

• ChemBase ID: 135988
• Molecular Formular: CH8N2O3
• Molecular Mass: 98.0726378
• Monoisotopic Mass: 98.04756191
• SMILES: C(=O)(O)O.[15NH3].[15NH3]
• Canonical SMILES: OC(=O)O.[15NH3].[15NH3]
• InChI: InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3/i;2*1+1
• InChIKey: PRKQVKDSMLBJBJ-IMSGLENWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbonic acid di(^1^5N)amine
• IUPAC Traditional name: soda di(^1^5N)amine
• Synonyms: Ammonium-15N2 carbonate-13C; 碳酸-13C 铵-15N2

Database IDs

• CAS Number: 402835-84-1
• PubChem SID: 162230259
• PubChem CID: 71309526

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 9.4982 cm^3
• Polarizability: 3.880898 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 99.02 by atom % calculation
• Linear Formula: (15NH4)213CO3

DETAILS

Sigma Aldrich - 608599

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.