5-(aminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 40468
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: C1(=CN)C(=O)OC(OC1=O)(C)C
• Canonical SMILES: NC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C7H9NO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,8H2,1-2H3
• InChIKey: NBFFWEHAIAWVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-(aminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-(Aminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 15568-88-4
• MDL Number: MFCD01111609
• PubChem SID: 162045231
• PubChem CID: 2751157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06713767
• LogD (pH = 7.4): 0.067222305
• Log P: 0.067223385
• Molar Refractivity: 39.2437 cm^3
• Polarizability: 15.462093 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 211 °C; 210.5-211.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%