methyl(pyrazin-2-ylmethyl)amine; oxalic acid

• ChemBase ID: 55048
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: n1c(cncc1)CNC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCc1nccnc1
• InChI: InChI=1S/C6H9N3.C2H2O4/c1-7-4-6-5-8-2-3-9-6;3-1(4)2(5)6/h2-3,5,7H,4H2,1H3;(H,3,4)(H,5,6)
• InChIKey: SYODLNAGZCFPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyrazin-2-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: methyl(pyrazin-2-ylmethyl)amine; oxalic acid
• Synonyms: N-Methyl-1-pyrazin-2-ylmethanamine oxalate

Database IDs

• CAS Number: 120739-79-9
• MDL Number: MFCD16988406
• PubChem SID: 162059811
• PubChem CID: 53444594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3070374
• LogD (pH = 7.4): -1.5726497
• Log P: -0.8222783
• Molar Refractivity: 34.47 cm^3
• Polarizability: 13.738947 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false