oxalic acid; pyrazin-2-ylmethanamine

• ChemBase ID: 76413
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: O=C(C(=O)O)O.n1c(cncc1)CN
• Canonical SMILES: OC(=O)C(=O)O.NCc1nccnc1
• InChI: InChI=1S/C5H7N3.C2H2O4/c6-3-5-4-7-1-2-8-5;3-1(4)2(5)6/h1-2,4H,3,6H2;(H,3,4)(H,5,6)
• InChIKey: FBWZTNXFDAXJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; pyrazin-2-ylmethanamine
• IUPAC Traditional name: oxalic acid; pyrazin-2-ylmethanamine
• Synonyms: 1-Pyrazin-2-ylmethylamine oxalate

Database IDs

• MDL Number: MFCD04117722
• PubChem SID: 162041318
• PubChem CID: 17749868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8208058
• LogD (pH = 7.4): -2.1558542
• Log P: -1.2548587
• Molar Refractivity: 29.6954 cm^3
• Polarizability: 11.897278 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant