3,6-dimethyl-3,6-dihydropyrazine-2,5-diol

• ChemBase ID: 102868
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: CC1N=C(O)C(C)N=C1O
• Canonical SMILES: CC1N=C(O)C(N=C1O)C
• InChI: InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)
• InChIKey: WWISPHBAYBECQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-3,6-dihydropyrazine-2,5-diol
• IUPAC Traditional name: 3,6-dimethyl-3,6-dihydropyrazine-2,5-diol
• Synonyms: 3,6-Dimethyl-2,5-piperazinedione; DL-ALANINE ANHYDRIDE

Database IDs

• CAS Number: 5625-46-7
• EC Number: 227-058-1
• PubChem SID: 162090095
• PubChem CID: 97704

CALCULATED PROPERTIES

• Acid pKa: 3.9998102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -9.950825E-4
• LogD (pH = 7.4): -2.50352
• Log P: 0.14710307
• Molar Refractivity: 35.6382 cm^3
• Polarizability: 13.4669485 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02104829

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