methyl pyrazine-2-carboximidate hydrochloride

• ChemBase ID: 22132
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1cncc(n1)C(=N)OC.Cl
• Canonical SMILES: COC(=N)c1cnccn1.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c1-10-6(7)5-4-8-2-3-9-5;/h2-4,7H,1H3;1H
• InChIKey: XILVASLTMBNODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74617-55-3
• MDL Number: MFCD10697992
• PubChem SID: 160985439
• PubChem CID: 21146980

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false