3-aminopyrazine-2-carbaldehyde

• ChemBase ID: 63294
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: c1(c(N)nccn1)C=O
• Canonical SMILES: O=Cc1nccnc1N
• InChI: InChI=1S/C5H5N3O/c6-5-4(3-9)7-1-2-8-5/h1-3H,(H2,6,8)
• InChIKey: OWUMNLRPYPXBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-aminopyrazine-2-carbaldehyde
• Synonyms: 3-Amino-pyrazine-2-carbaldehyde; 3-Aminopyrazine-2-carbaldehyde

Database IDs

• CAS Number: 32710-14-8
• MDL Number: MFCD10696886
• PubChem SID: 162029033
• PubChem CID: 15274931

CALCULATED PROPERTIES

• Acid pKa: 17.569508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3404498
• LogD (pH = 7.4): 0.34047765
• Log P: 0.340478
• Molar Refractivity: 32.9569 cm^3
• Polarizability: 11.627674 Å^3
• Polar Surface Area: 68.87 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+%