1-(15N)cyano(15N3)guanidine

• ChemBase ID: 135280
• Molecular Formular: C2H4N4
• Molecular Mass: 88.05359559
• Monoisotopic Mass: 88.03173572
• SMILES: C(#[15N])[15NH]C(=[15NH])[15NH2]
• Canonical SMILES: [15NH2]C(=[15NH])[15NH]C#[15N]
• InChI: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)/i3+1,4+1,5+1,6+1
• InChIKey: QGBSISYHAICWAH-PQVJJBODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^5N)cyano(^1^5N₃)guanidine
• IUPAC Traditional name: 1-(^1^5N)cyano(^1^5N₃)guanidine
• Synonyms: Dicyanodiamide-15N4; N-Cyanoguanidine-15N4; 1-Cyanoguanidine-15N4; 2-Cyanoguanidine-15N4; CGNA-15N4; Dicyandiamide-15N4; Dicyanodiamide-15N4; Didin-15N4; Epicure DICY-15N4; Cyanoguanidine-15N4; 二氰二氨-15N4

Database IDs

• MDL Number: MFCD09840283
• PubChem SID: 162229555
• PubChem CID: 45038741

CALCULATED PROPERTIES

• Acid pKa: 10.006445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.369607
• LogD (pH = 7.4): -2.650469
• Log P: -0.9787131
• Molar Refractivity: 31.5923 cm^3
• Polarizability: 7.347282 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Paste
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 87.98 by atom % calculation
• Linear Formula: 15NH2C(=15NH)15NHC15N

DETAILS

Sigma Aldrich - 608920

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 - C981352

Labelled Cyanoguanidine (C981350). A guanidine derivative used in the synthesis of barbiturates.

REFERENCES

• Kumar, U., et al.: Curr. Sci., 79, 224 (2000)
• Di, H., et al.: Biol. Fertil. Soils, 2006, 42, 472 (2000)