ethyl 5-aminopyrazine-2-carboxylate

• ChemBase ID: 66859
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(cnc(cn1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(cn1)N
• InChI: InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3,(H2,8,10)
• InChIKey: BLPDHDYKCBRILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-aminopyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 5-aminopyrazine-2-carboxylate
• Synonyms: Ethyl 5-aminopyrazine-2-carboxylate

Database IDs

• CAS Number: 54013-06-8
• MDL Number: MFCD08437665
• PubChem SID: 162032595
• PubChem CID: 22271413

CALCULATED PROPERTIES

• Acid pKa: 18.63971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.150436
• LogD (pH = 7.4): -0.15043226
• Log P: -0.15043221
• Molar Refractivity: 43.16 cm^3
• Polarizability: 16.013956 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%