5-aminopyrazine-2-carboxylic acid

• ChemBase ID: 53132
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(cnc(cn1)N)C(=O)O
• Canonical SMILES: Nc1cnc(cn1)C(=O)O
• InChI: InChI=1S/C5H5N3O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H2,6,8)(H,9,10)
• InChIKey: FMEFOOOBIHQRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-aminopyrazine-2-carboxylic acid
• Synonyms: 5-Amino-pyrazine-2-carboxylic acid; 2-Amino-5-pyrazinecarboxylic acid

Database IDs

• CAS Number: 40155-43-9
• MDL Number: MFCD07371664
• PubChem SID: 162057895
• PubChem CID: 21897334

CALCULATED PROPERTIES

• Acid pKa: 3.766018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.389463
• LogD (pH = 7.4): -3.9313774
• Log P: -0.6531342
• Molar Refractivity: 33.6423 cm^3
• Polarizability: 12.145768 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%