amino(13C)methane(15N)nitrile

• ChemBase ID: 136101
• Molecular Formular: CH2N2
• Molecular Mass: 45.01945263
• Monoisotopic Mass: 45.0192227
• SMILES: [13C](#[15N])[15NH2]
• Canonical SMILES: [15NH2][13C]#[15N]
• InChI: InChI=1S/CH2N2/c2-1-3/h2H2/i1+1,2+1,3+1
• InChIKey: XZMCDFZZKTWFGF-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: amino(^1^3C)methane(^1^5N)nitrile
• IUPAC Traditional name: amino(^1^3C)methane(^1^5N)nitrile
• Synonyms: Cyanamide-13C,15N2 solution; Carbodiimide-13C,15N2; Hydrogen cyanamide-13C,15N2; Cyanamide-13C,15N2; 氰胺-13C,15N2 溶液; 氨基氰-13C,15N2; 氨基腈-13C,15N2; 氰胺-13C,15N2

Database IDs

• CAS Number: 87009-57-2
• MDL Number: MFCD08702857
• PubChem SID: 162230372
• PubChem CID: 71309593

CALCULATED PROPERTIES

• Acid pKa: 10.868943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64494234
• LogD (pH = 7.4): -0.64494234
• Log P: -0.64494234
• Molar Refractivity: 10.8777 cm^3
• Polarizability: 3.6036916 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-43
• Safety Statements: 3-22-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Concentration: 50 wt. % in H2O
• Grade: anhydrous ( stabilized with 0.1% acetic acid)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 44.97 by atom % calculation
• Linear Formula: H215N13C15N

DETAILS

Sigma Aldrich - 607592

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 - 709387

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.