1-cyanoguanidine

• ChemBase ID: 104904
• Molecular Formular: C2H4N4
• Molecular Mass: 84.07996
• Monoisotopic Mass: 84.04359615
• SMILES: NC(=N)NC#N
• Canonical SMILES: NC(=N)NC#N
• InChI: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
• InChIKey: QGBSISYHAICWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanoguanidine
• IUPAC Traditional name: 2-cyanoguanidine
• Synonyms: Dicyanodiamide; N-Cyanoguanidine; 1-Cyanoguanidine; 2-Cyanoguanidine; CGNA; Didin; Epicure DICY; Cyanoguanidine; Dicyandiamide; Cyanoguanidine; DICYANDIAMIDE; Metformin Related Compound A (USP); Metformin impurity A (PhEur); Dicyandiamide; Cyanoguanidine; 二氰二氨; 氰基胍; 双氰胺; 双氰胺; 氰基胍

Database IDs

• CAS Number: 461-58-5
• EC Number: 207-312-8
• MDL Number: MFCD00008066
• Beilstein Number: 605637
• Merck Index: 143092
• PubChem SID: 24894150; 162092056; 24862598
• PubChem CID: 10005

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: DMSO; H2O: soluble0.1 g/mL, clear; Methanol
• Apperance: White Solid
• Melting Point: 208-210 °C; 208-211 °C(lit.); 208-211°C; 209.5 °C; 209-211°C
• Density: 1.4 g/cm^3 at 20 °C; 1.400

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• RTECS: ME9950000
• German water hazard class: 1
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); ≥98.0% (T); 99%
• Grade: purum
• Impurities: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: NH2C(=NH)NHCN

DETAILS

MP Biomedicals - 02157661

(Cyanoguanidine)

Sigma Aldrich - D76609

Packaging
1 kg in poly bottle
25 g in poly bottle
3 kg in poly drum

Toronto Research Chemicals - 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)
• Reacts with aromatic nitriles in the presence of base to give 6-aryl-1,3,5-triazines (benzoguanamines); see, e.g.: Org. Synth. Coll., 4, 78 (1963).