methyl 5-aminopyrazine-2-carboxylate

• ChemBase ID: 160464
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1c(cnc(c1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnc(cn1)N
• InChI: InChI=1S/C6H7N3O2/c1-11-6(10)4-2-9-5(7)3-8-4/h2-3H,1H3,(H2,7,9)
• InChIKey: RPEZSZAVQOVHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-aminopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-aminopyrazine-2-carboxylate
• Synonyms: 5-Amino-2-pyrazinecarboxylic Acid Methyl Ester; 2-Aminopyrazine-5-carboxylic Acid Methyl Ester; Methyl 5-aminopyrazine-2-carboxylate

Database IDs

• CAS Number: 13924-94-2
• MDL Number: MFCD09753440
• PubChem SID: 162254599
• PubChem CID: 14536427

CALCULATED PROPERTIES

• Acid pKa: 18.644356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50724393
• LogD (pH = 7.4): -0.50724024
• Log P: -0.5072402
• Molar Refractivity: 38.4114 cm^3
• Polarizability: 14.192512 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Light Tan to Orange Solid
• Melting Point: 230-232°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%