1-(6-methylpyrazin-2-yl)butane-1,2,3,4-tetrol

• ChemBase ID: 305157
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: c1ncc(C(C(C(CO)O)O)O)nc1C
• Canonical SMILES: Cc1cncc(n1)C(C(C(CO)O)O)O
• InChI: InChI=1S/C9H14N2O4/c1-5-2-10-3-6(11-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3
• InChIKey: JHZAQNFLUSEYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)butane-1,2,3,4-tetrol
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)butane-1,2,3,4-tetrol
• Synonyms: 2-Methyl-6-(1,2,3,4-tetrahydroxybutyl)pyrazine; Pedatisectine F

Database IDs

• CAS Number: 206757-32-6

CALCULATED PROPERTIES

• Acid pKa: 12.337159
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.7554321
• LogD (pH = 7.4): -2.7554276
• Log P: -2.7554224
• Molar Refractivity: 50.592 cm^3
• Polarizability: 20.261747 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0