2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione

• ChemBase ID: 137606
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: CC1(OC(=O)C(=Cc2ccc[nH]2)C(=O)O1)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=Cc1ccc[nH]1
• InChI: InChI=1S/C11H11NO4/c1-11(2)15-9(13)8(10(14)16-11)6-7-4-3-5-12-7/h3-6,12H,1-2H3
• InChIKey: BBNAXFLKFJZVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl-5-(1H-pyrrol-2-ylmethylene)-1,3-dioxane-4,6-dione; 2,2-二甲基-5-(1H-吡咯-2-基亚甲基)-1,3-二恶烷-4,6-二酮

Database IDs

• CAS Number: 23111-03-7
• MDL Number: MFCD00075361
• PubChem SID: 162231868
• PubChem CID: 332918

CALCULATED PROPERTIES

• Acid pKa: 16.439415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.897841
• LogD (pH = 7.4): 1.897841
• Log P: 1.897841
• Molar Refractivity: 56.0133 cm^3
• Polarizability: 21.616333 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H11NO4