methyl 4-hydroxyquinazoline-7-carboxylate

• ChemBase ID: 76040
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1cnc(c2ccc(cc12)C(=O)OC)O
• Canonical SMILES: COC(=O)c1ccc2c(c1)ncnc2O
• InChI: InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5H,1H3,(H,11,12,13)
• InChIKey: RUSVJCCYUALGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 4-hydroxyquinazoline-7-carboxylate
• Synonyms: 4-Hydroxy-7-(methoxycarbonyl)quinazoline; Methyl 4-hydroxyquinazoline-7-carboxylate 97%

Database IDs

• CAS Number: 313535-84-1
• MDL Number: MFCD00681283
• PubChem SID: 162040958
• PubChem CID: 3981182

CALCULATED PROPERTIES

• Acid pKa: 13.050535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7194309
• LogD (pH = 7.4): 1.7194307
• Log P: 1.7194318
• Molar Refractivity: 53.1202 cm^3
• Polarizability: 21.09006 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252.5-254.5°C

Safety Information

• Storage Warning: Harmful