2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 4206
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: CC(C)C1=C(C(=O)C(=C(C1=O)Br)C)Br
• Canonical SMILES: O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C
• InChI: InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
• InChIKey: GHHZELQYJPWSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: dibromothymoquinone
• Synonyms: Dibromothymoquinone; 2,5-Dibromo-6-isopropyl-3-methyl-1,4-benzoquinone; DBMIB; 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE; 2,5-Dibromo-3-isopropyl-6-methylbenzoquinone; 2,5-Dibromo-3-methyl-6-isopropyl-p-benzoquinone; 2,5-Dibromo-6-isopropyl-3-methyl-1,4-benzoquinone; BNT; Dibromothymoquinone; 2,5-Dibromo-3-isopropyl-6-methyl benzoquinone; 2,5-二溴-3-甲基-6-异丙基-对苯醌; 二溴百里香醌

Database IDs

• CAS Number: 29096-93-3
• EC Number: 249-431-8
• MDL Number: MFCD00009967
• PubChem SID: 160967638; 46505309; 24856447
• PubChem CID: 34474

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.654123
• LogD (pH = 7.4): 3.654123
• Log P: 3.654123
• Molar Refractivity: 64.1112 cm^3
• Polarizability: 23.849527 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -3.39
• Solubility (Water): 1.32e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Linear Formula: (CH3)2CHC6Br2(CH3)(=O)2

DETAILS

DrugBank - DB04646

• Drug Groups: experimental
• Description: At low concentrations, this compound inhibits reduction of conventional hydrophilic electron acceptors, probably acting as a plastoquinone antagonist. At higher concentrations, it acts as an electron acceptor, intercepting electrons either before or at the site of its inhibitory activity. [PubChem]

Sigma Aldrich - 271993

Packaging
250 mg in glass bottle