2-(2H3)methyl-1,4-dihydro(2H5)naphthalene-1,4-dione

• ChemBase ID: 144242
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c1ccc2c(c1)C(=O)C=C(C2=O)C
• Canonical SMILES: O=C1C=C(C)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
• InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-1,4-dihydro(^2H₅)naphthalene-1,4-dione
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₅)naphthalene-1,4-dione
• Synonyms: 2-(Methyl-d3)-1,4-naphthoquinone-3,5,6,7,8-d5; Menadione-d8; Vitamin K3-d8; 2-Methyl-1,4-naphthoquinone-d8; 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene-d8; 2-Methyl-1,4-naphthalenedione-d8; Aquakay-d8; Aquinone-d8; Hemodal-d8; K-Thrombyl-d8; K-Vitan-d8; Kaergona-d8; Kanone-d8; Kappaxan-d8; Kappaxin-d8; Karcon-d8; Kareon-d8; Kativ-G-d8; Kayklot-d8; Kaykot-d8; Kaynone-d8; Kayquinone-d8; Kipca-d8; Kipca-Oil Soluble-d8; Klottone-d8; Koaxin-d8; Kolklot-d8; MNQ-d8; Menadion-d8; Menaphthon-d8; Menaphthone-d8; Menaquinone 0-d8; Mitenon-d8; Mitenone-d8; NSC 4170-d8; Panosine-d8; Prokayvit-d8; Synkay-d8; Thyloquinone-d8; Vitamin K3-d8

Database IDs

• CAS Number: 478171-80-1
• MDL Number: MFCD01317514
• PubChem SID: 162238458
• PubChem CID: 53442274

CALCULATED PROPERTIES

• Acid pKa: 12.936644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8898684
• LogD (pH = 7.4): 1.8898674
• Log P: 1.8898685
• Molar Refractivity: 50.5403 cm^3
• Polarizability: 18.689798 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 105-107 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 180.07 by atom % calculation
• Empirical Formula (Hill Notation): C11D8O2

DETAILS

Sigma Aldrich - 737836

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - V676132

Precursor to verious types of Vitamin K. Used as a micronutrient for livestock and pet foods.

REFERENCES

• Sakamoto, S., et al.: Anal. Bioanal. Chem., 396, 2955 (2010)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
• Hu, W., et al.: Anal. Biochem., 398, 245 (2010)