methyl 5-cyanopyrazine-2-carboxylate

• ChemBase ID: 242770
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(ncc(nc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)C#N
• InChI: InChI=1S/C7H5N3O2/c1-12-7(11)6-4-9-5(2-8)3-10-6/h3-4H,1H3
• InChIKey: AEJBPQGVYKLSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyanopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-cyanopyrazine-2-carboxylate
• Synonyms: methyl 5-cyanopyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD15144428
• PubChem SID: 164298680
• PubChem CID: 45082509

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.030825235
• LogD (pH = 7.4): -0.030825235
• Log P: -0.030825235
• Molar Refractivity: 38.7471 cm^3
• Polarizability: 14.897443 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.997

Product Information

• Purity: 95%