5-methoxypyrazin-2-amine

• ChemBase ID: 66876
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(cnc(cn1)OC)N
• Canonical SMILES: COc1cnc(cn1)N
• InChI: InChI=1S/C5H7N3O/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3,(H2,6,7)
• InChIKey: BWXBZAOCBVXFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrazin-2-amine
• IUPAC Traditional name: pyrazinamine, 5-methoxy-
• Synonyms: 2-Amino-5-methoxypyrazine; 5-Methoxypyrazin-2-amine

Database IDs

• CAS Number: 54013-07-9
• MDL Number: MFCD09909647
• PubChem SID: 162032612
• PubChem CID: 14536429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25983444
• LogD (pH = 7.4): -0.25978187
• Log P: -0.2597812
• Molar Refractivity: 33.5348 cm^3
• Polarizability: 12.234155 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%