sodium 1-amino-N-cyanomethanecarboximidate

• ChemBase ID: 137393
• Molecular Formular: C2H2N3NaO
• Molecular Mass: 107.04655
• Monoisotopic Mass: 107.00955598
• SMILES: C(#N)/N=C(/N)\[O-].[Na+]
• Canonical SMILES: [O-]/C(=N\C#N)/N.[Na+]
• InChI: InChI=1S/C2H3N3O.Na/c3-1-5-2(4)6;/h(H3,4,5,6);/q;+1/p-1
• InChIKey: WRMMKOIISWTPEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-N-cyanomethanecarboximidate
• IUPAC Traditional name: sodium 1-amino-N-cyanomethanecarboximidate
• Synonyms: 1-Cyanoisourea sodium salt; 1-氰基异脲 钠盐

Database IDs

• CAS Number: 76989-89-4
• EC Number: 278-584-3
• MDL Number: MFCD00013390
• PubChem SID: 162231656; 24849878
• PubChem CID: 2723936

CALCULATED PROPERTIES

• Acid pKa: 7.340369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28914467
• LogD (pH = 7.4): -0.6145961
• Log P: -0.2828705
• Molar Refractivity: 30.1923 cm^3
• Polarizability: 6.6138253 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC(ONa)=NCN

DETAILS

Sigma Aldrich - 160555

Packaging
5 g in glass bottle