3-methoxypyrazin-2-amine

• ChemBase ID: 66804
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(c(nccn1)OC)N
• Canonical SMILES: COc1nccnc1N
• InChI: InChI=1S/C5H7N3O/c1-9-5-4(6)7-2-3-8-5/h2-3H,1H3,(H2,6,7)
• InChIKey: MTMGQKFGZHMTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyrazin-2-amine
• IUPAC Traditional name: 3-methoxypyrazin-2-amine
• Synonyms: 3-methoxypyrazin-2-amine; 2-Amino-3-methoxypyrazine

Database IDs

• CAS Number: 4774/10/1; 4774-10-1
• MDL Number: MFCD05722793
• PubChem SID: 162032540
• PubChem CID: 12489851

CALCULATED PROPERTIES

• Acid pKa: 17.679037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2599037
• LogD (pH = 7.4): -0.25978273
• Log P: -0.2597812
• Molar Refractivity: 33.5348 cm^3
• Polarizability: 12.235623 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%