2-amino-2-cyanoacetamide

• ChemBase ID: 76591
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N#CC(C(=O)N)N
• Canonical SMILES: NC(C(=O)N)C#N
• InChI: InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)
• InChIKey: JRWAUKYINYWSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-cyanoacetamide
• IUPAC Traditional name: 2-amino-2-cyanoacetamide
• Synonyms: Amino(carbamoyl)acetonitrile; 2-Amino-2-cyanoacetamide

Database IDs

• CAS Number: 6719-21-7
• MDL Number: MFCD00040532
• PubChem SID: 162041495
• PubChem CID: 98341

CALCULATED PROPERTIES

• Acid pKa: 9.482826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9723754
• LogD (pH = 7.4): -1.8995175
• Log P: -1.9021512
• Molar Refractivity: 22.785 cm^3
• Polarizability: 8.917561 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 97%