3,4-dichloro-1H-isochromen-1-one

• ChemBase编号: 4039
• 分子式: C9H4Cl2O2
• 平均质量: 215.03286
• 单一同位素质量: 213.95883473
• SMILES: Clc1c(Cl)c2ccccc2c(=O)o1
• Canonical SMILES: Clc1oc(=O)c2c(c1Cl)cccc2
• InChI: InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
• InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dichloro-1H-isochromen-1-one
• IUPAC传统名: 3,4-dichloroisocoumarin; @3,4-dichloroisocoumarin
• 别名: 3,4-Dichloro-2-benzopyran-1-one; 3,4-DCI; 3,4-Dichloroisocoumarin; 3,4-Dichloroisocoumarin

登记号

• CAS号: 51050-59-0
• MDL号: MFCD00036960
• Beilstein号: 6802625
• PubChem SID: 46507031; 24278386; 160967474
• PubChem CID: 1609

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8767645
• LogD (pH = 7.4): 2.8767645
• Log P: 2.8767645
• 摩尔折射率: 61.0524 cm^3
• 极化性: 19.454998 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -3.49
• 溶解度: 6.97e-02 g/l

分子性质

安全信息

• 保存条件: 2-8°C
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C9H4Cl2O2

详细说明

MP Biomedicals - 02158836

Reversible inhibitor of serine proteases, including chymotrypsin, trypsin, clotting factors XIa and XIIa. Also inhibits some endopeptidase such as protease (Staph. V-8). Does not inhibit papain.

DrugBank - DB04459

Drug information: experimental

Sigma Aldrich - D7910

Application
Useful in a rapid staining method for identification of macrophages; counts by this method were confirmed by the more complex morphological criteria, by phagocytosis, and by the presence of Fc receptors.1
Other Notes
Effective concentration 5-100 μM.
Quantity
Half-life = 20 min at pH 7.5.
Substrates
Serine protease inhibitor. Active towards a wide range of serine proteases including granzymes. Not active toward β-lactamases.

Sigma Aldrich - 35913

Other Notes
Effective concentration 5-100 μM.
Inhibitor of serine proteases1; Inhibition of porcine pancreatic elastase2
Quantity
Half-life = 20 min at pH 7.5.
Substrates
Serine protease inhibitor. Active towards a wide range of serine proteases including granzymes. Not active toward β-lactamases.
Biochem/physiol Actions
Inhibitor of serine proteases1 and porcine pancreatic elastase2. Treatment of proteasomes leads to rapid inactivation of chymotrypsin-like activity and slower inactivation of other proteases.3

参考文献

• Harper, J.W., et al., Biochemistry , 24 : 1831 (1985).