6-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 39814
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: C1(=CC(NC(=O)N1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c15-11(16)8-4-7(13-12(17)14-8)6-1-2-9-10(3-6)19-5-18-9/h1-4,7H,5H2,(H,15,16)(H2,13,14,17)
• InChIKey: FYHIMZKGTWCCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 6-(1,3-Benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD03787253
• PubChem SID: 161003121
• PubChem CID: 2766015

CALCULATED PROPERTIES

• Acid pKa: 3.4147508
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9554615
• LogD (pH = 7.4): -3.2811415
• Log P: 0.118000396
• Molar Refractivity: 63.1701 cm^3
• Polarizability: 24.036242 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 (dec) °C; 243°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%