3-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione

• ChemBase ID: 105681
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: COC1=CC(=O)C(=O)C(=C1)C(C)(C)C
• Canonical SMILES: COC1=CC(=O)C(=O)C(=C1)C(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6H,1-4H3
• InChIKey: KRDZTMDQDYDESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: 3-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
• Synonyms: 3-tert-BUTYL-5-METHOXY-1,2-QUINONE; 3-t-Butyl-5-methoxy-o-benzoquinone; 3-叔丁基-5-甲氧基邻苯醌

Database IDs

• CAS Number: 2940-63-8
• MDL Number: MFCD00132958
• PubChem SID: 162092373
• PubChem CID: 134523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.197658
• LogD (pH = 7.4): 2.197658
• Log P: 2.197658
• Molar Refractivity: 55.8043 cm^3
• Polarizability: 20.62309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GU5305000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02193743

Cytotoxic agent to P388 and KB cells.

REFERENCES

• Lam, L.K.T., J. Pharm. Sci., 77: 393-5, (1988).