(1,2,3,4,5,6-13C6)cyclohexane-1,3-dione

• ChemBase ID: 165181
• Molecular Formular: C6H8O2
• Molecular Mass: 118.08244903
• Monoisotopic Mass: 118.07255852
• SMILES: [13C]1(=O)[13CH2][13CH2][13CH2][13C](=O)[13CH2]1
• Canonical SMILES: O=[13C]1[13CH2][13CH2][13CH2][13C](=O)[13CH2]1
• InChI: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: HJSLFCCWAKVHIW-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)cyclohexane-1,3-dione
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)cyclohexane-1,3-dione
• Synonyms: Dihydro-1,3-benzenediol-13C6; 1,3-Dioxocyclohexane-13C6; Dihydroresorcinol-13C6; Hydroresorcinol-13C6; NSC 57477-13C6; 1,3-Cyclohexanedione-13C6

Database IDs

• PubChem SID: 162259314
• PubChem CID: 71315069

CALCULATED PROPERTIES

• Acid pKa: 8.177601
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82000005
• LogD (pH = 7.4): 0.75393283
• Log P: 0.82091093
• Molar Refractivity: 28.9406 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C987893

Labelled Nitisinone intermediate.