4,5-bis[(2H3)acetyloxy]-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 136550
• 分子式: C19H12O8
• 平均质量: 368.29378
• 单一同位素质量: 368.05321734
• SMILES: CC(=O)Oc1cccc2c1C(=O)c1c(cc(cc1OC(=O)C)C(=O)O)C2=O
• Canonical SMILES: CC(=O)Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1OC(=O)C)C(=O)O
• InChI: InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
• InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-bis[(^2H₃)acetyloxy]-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: 4,5-bis[(^2H₃)acetyloxy]-9,10-dioxoanthracene-2-carboxylic acid
• 别名: Diacetyl-d6 rhein; Diacerein-(diacetyl-d6)

登记号

• MDL号: MFCD21363569
• PubChem SID: 162230820
• PubChem CID: 71309909

理论计算性质

• Acid pKa: 3.373035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32252544
• LogD (pH = 7.4): -1.6187639
• Log P: 1.790811
• 摩尔折射率: 90.672 cm^3
• 极化性: 34.626663 Å^3
• 极化表面积: 124.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+6

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
• 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

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 374.21 by atom % calculation
• Empirical Formula (Hill Notation): C19D6H6O8

详细说明

Sigma Aldrich - 734330

包装
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.