(2S)-3,6-diethoxy-2-(propan-2-yl)-2,5-dihydropyrazine

• ChemBase ID: 88158
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1=C(CN=C([C@@H]1C(C)C)OCC)OCC
• Canonical SMILES: CCOC1=N[C@H](C(=NC1)OCC)C(C)C
• InChI: InChI=1S/C11H20N2O2/c1-5-14-9-7-12-11(15-6-2)10(13-9)8(3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
• InChIKey: HRAZLOIRFUQOPL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,6-diethoxy-2-(propan-2-yl)-2,5-dihydropyrazine
• IUPAC Traditional name: (3S)-2,5-diethoxy-3-isopropyl-3,6-dihydropyrazine
• Synonyms: (2S)-3,6-Diethoxy-2,5-dihydro-2-(prop-2-yl)pyrazine; (2S)-3,6-Diethoxy-2,5-dihydro-2-isopropylpyrazine; (S)-2,5-Dihydro-3,6-diethoxy-2-isopropylpyrazine

Database IDs

• CAS Number: 134870-62-5
• MDL Number: MFCD09908235
• PubChem SID: 162075187
• PubChem CID: 11020211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7702788
• LogD (pH = 7.4): 1.8234501
• Log P: 1.8241719
• Molar Refractivity: 59.1395 cm^3
• Polarizability: 23.106379 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%