methyl pyrazine-2-carboximidate

• ChemBase ID: 91992
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: n1c(cncc1)C(=N)OC
• Canonical SMILES: COC(=N)c1cnccn1
• InChI: InChI=1S/C6H7N3O/c1-10-6(7)5-4-8-2-3-9-5/h2-4,7H,1H3
• InChIKey: KJPCOZRHGFEIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrazine-2-carboximidate
• IUPAC Traditional name: methyl pyrazine-2-carboximidate
• Synonyms: Pyrazine-2-carboximidic acid methyl ester; Methyl pyrazine-2-carboximidate

Database IDs

• CAS Number: 74617-55-3
• MDL Number: MFCD00233279
• PubChem SID: 162078690
• PubChem CID: 470894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30879834
• LogD (pH = 7.4): -0.2933771
• Log P: -0.2931769
• Molar Refractivity: 46.1384 cm^3
• Polarizability: 13.650776 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Irritant