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

• ChemBase编号: 4206
• 分子式: C10H10Br2O2
• 平均质量: 321.9932
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: dibromothymoquinone
• 别名: 2,5-二溴-3-甲基-6-异丙基-对苯醌; 二溴百里香醌; 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

登记号

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.654123
• LogD (pH = 7.4): 3.654123
• Log P: 3.654123
• 摩尔折射率: 64.1112 cm^3
• 极化性: 23.849527 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -3.39
• 溶解度: 1.32e-01 g/l

分子性质

理化性质

• 熔点: 70-72 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 线性分子式: (CH3)2CHC6Br2(CH3)(=O)2

详细说明

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

包装
250 mg in glass bottle