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

• ChemBase ID: 299206
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: CC(C)C1C(=NCC(=N1)OC)OC
• Canonical SMILES: COC1=NC(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
• InChIKey: FCFWEOGTZZPCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxy-2-(propan-2-yl)-2,5-dihydropyrazine
• IUPAC Traditional name: 3-isopropyl-2,5-dimethoxy-3,6-dihydropyrazine
• Synonyms: (R)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine; (R)-3-Isopropyl-2,5-dimethoxy-3,6-dihydropyrazine

Database IDs

• CAS Number: 109838-85-9
• MDL Number: MFCD00040565
• Beilstein Number: 3542790
• PubChem SID: 180684737
• PubChem CID: 3800909

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

• Flash Point: 85°C(185°F)
• Density: 1.028
• Optical Rotation: -102 (c=1 in ethanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%