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

• ChemBase ID: 70921
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: [C@@H]1(C(=NCC(=N1)OC)OC)C(C)C
• Canonical SMILES: COC1=N[C@H](C(=NC1)OC)C(C)C
• InChI: InChI=1S/C9H16N2O2/c1-6(2)8-9(13-4)10-5-7(11-8)12-3/h6,8H,5H2,1-4H3/t8-/m0/s1
• InChIKey: FCFWEOGTZZPCTO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,6-dimethoxy-2-(propan-2-yl)-2,5-dihydropyrazine
• IUPAC Traditional name: (3S)-3-isopropyl-2,5-dimethoxy-3,6-dihydropyrazine
• Synonyms: (S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine; (S)-2,5-Dimethoxy-3-isopropyl-3,6-dihydropyrazine; (S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine; (S)-2,5-二甲氧基-3-异丙基-3,6-二氢吡嗪; (S)-2,5-二氢-3,6-二甲氧基-2-异丙基吡嗪

Database IDs

• CAS Number: 78342-42-4
• MDL Number: MFCD00066229
• Beilstein Number: 3650245
• PubChem SID: 162036629; 24863179
• PubChem CID: 736065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0652707
• LogD (pH = 7.4): 1.1099555
• Log P: 1.110556
• Molar Refractivity: 49.6423 cm^3
• Polarizability: 19.43399 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.028 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D +102.0±5°, c = 1% in ethanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%
• Empirical Formula (Hill Notation): C9H16N2O2

DETAILS

Sigma Aldrich - 37289

Packaging
1 mL in glass bottle