2-[(dimethylamino)methylidene]cyclohexane-1,3-dione

• ChemBase ID: 64810
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C1CCC(=O)C(=CN(C)C)C1=O
• Canonical SMILES: CN(C=C1C(=O)CCCC1=O)C
• InChI: InChI=1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
• InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methylidene]cyclohexane-1,3-dione
• IUPAC Traditional name: 2-[(dimethylamino)methylidene]cyclohexane-1,3-dione
• Synonyms: 2-Dimethylaminomethylenecyclohexane-1,3-dione; 2-[(dimethylamino)methylene]cyclohexane-1,3-dione; 2-((dimethylamino)methylene)cyclohexane-1,3-dione

Database IDs

• CAS Number: 85302-07-4
• MDL Number: MFCD00172118
• PubChem SID: 162030549
• PubChem CID: 359353

CALCULATED PROPERTIES

• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.986248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8335485
• LogD (pH = 7.4): 0.8599069
• Log P: 0.8602535
• Molar Refractivity: 47.023 cm^3
• Polarizability: 17.628757 Å^3

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%