methyl 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylate

• ChemBase ID: 51517
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(=O)[nH]c(=O)[nH]c2c1c(C(=O)OC)ccc2
• Canonical SMILES: COC(=O)c1cccc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C10H8N2O4/c1-16-9(14)5-3-2-4-6-7(5)8(13)12-10(15)11-6/h2-4H,1H3,(H2,11,12,13,15)
• InChIKey: DSKSIXZLJXEOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dioxo-1,3-dihydroquinazoline-5-carboxylate
• Synonyms: Methyl 2,4-dioxo-1,2,3,4-tetrahydro-5-quinazolinecarboxylate

Database IDs

• CAS Number: 127801-84-7
• MDL Number: MFCD13250068
• PubChem SID: 162056280
• PubChem CID: 14642266

CALCULATED PROPERTIES

• Acid pKa: 9.244662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4003472
• LogD (pH = 7.4): 1.3943305
• Log P: 1.4004246
• Molar Refractivity: 55.8014 cm^3
• Polarizability: 20.029953 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 312 - 314 °C; 312-314°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%