3-methylquinoxalin-2-ol

• ChemBase ID: 107112
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: Cc1nc2c(cccc2)nc1O
• Canonical SMILES: Cc1nc2ccccc2nc1O
• InChI: InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
• InChIKey: BMIMNRPAEPIYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoxalin-2-ol
• IUPAC Traditional name: 2-quinoxalinol, 3-methyl-
• Synonyms: 3-HYDROXY-2-METHYLQUINOXALINE; 3-Methyl-2-quinoxalinol; 3-甲基-2-羟基喹喔啉

Database IDs

• CAS Number: 14003-34-0
• EC Number: 237-807-4
• MDL Number: MFCD00006724
• PubChem SID: 162106028
• PubChem CID: 26384

CALCULATED PROPERTIES

• Acid pKa: 12.238603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7210438
• LogD (pH = 7.4): 1.7213308
• Log P: 1.7213408
• Molar Refractivity: 44.3363 cm^3
• Polarizability: 18.43796 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248 °C(lit.)

Safety Information

• RTECS: VD3634500
• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

MP Biomedicals - 05202614

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144460

Packaging
Packaged in poly bottles