2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylic acid

• ChemBase ID: 51509
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(=O)[nH]c(=O)[nH]c2c1c(C(=O)O)ccc2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)cccc2C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-7-6-4(8(13)14)2-1-3-5(6)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
• InChIKey: AGHPRNIZXNTHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylic acid
• IUPAC Traditional name: 2,4-dioxo-1,3-dihydroquinazoline-5-carboxylic acid
• Synonyms: 2,4-Dioxo-1,2,3,4-tetrahydro-5-quinazolinecarboxylic acid

Database IDs

• CAS Number: 5715-10-6
• MDL Number: MFCD16622795
• PubChem SID: 162056272
• PubChem CID: 19604226

CALCULATED PROPERTIES

• Acid pKa: 3.4940622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9428846
• LogD (pH = 7.4): -2.325247
• Log P: 1.0545305
• Molar Refractivity: 51.0323 cm^3
• Polarizability: 17.98406 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 320 °C; >320°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%