6-methylquinazolin-4-ol

• ChemBase ID: 85404
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(c2c(nc1)ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)ncn2
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)
• InChIKey: JUCDXPIFJIVICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinazolin-4-ol
• IUPAC Traditional name: 6-methylquinazolin-4-ol
• Synonyms: 6-methylquinazolin-4-ol; 4-Hydroxy-6-methylquinazoline 97%

Database IDs

• CAS Number: 19181-53-4
• MDL Number: MFCD00673185; MFCD00174855
• PubChem SID: 162072520
• PubChem CID: 305214

CALCULATED PROPERTIES

• Acid pKa: 12.876966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2293713
• LogD (pH = 7.4): 2.2293746
• Log P: 2.229376
• Molar Refractivity: 46.1361 cm^3
• Polarizability: 18.435226 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C; 263 - 265°C
• Hydrophobicity(logP): 1.324

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%