2,4-dioxo-1-phenyl-1,3-diazinane-5-carboximidamide

• ChemBase ID: 39700
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: N1C(=O)N(CC(C1=O)C(=N)N)c1ccccc1
• Canonical SMILES: NC(=N)C1CN(C(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C11H12N4O2/c12-9(13)8-6-15(11(17)14-10(8)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13)(H,14,16,17)
• InChIKey: IXWAAVOKADHTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-phenyl-1,3-diazinane-5-carboximidamide
• IUPAC Traditional name: 2,4-dioxo-1-phenyl-1,3-diazinane-5-carboximidamide
• Synonyms: 2,4-Dioxo-1-phenylhexahydro-5-pyrimidinecarboximidamide

Database IDs

• MDL Number: MFCD00172914
• PubChem SID: 161003007
• PubChem CID: 2766714

CALCULATED PROPERTIES

• Acid pKa: 11.203949
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7487357
• LogD (pH = 7.4): -2.6949077
• Log P: -0.78992534
• Molar Refractivity: 71.1278 cm^3
• Polarizability: 23.117365 Å^3
• Polar Surface Area: 99.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C; 246-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%