(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

• ChemBase编号: 2434
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: c1(F)ccc2OCC[C@@]3(C(=O)NC(=O)N3)c2c1
• Canonical SMILES: Fc1cc2[C@]3(CCOc2cc1)NC(=O)NC3=O
• InChI: InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
• InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione
• IUPAC传统名: sorbinil; @sorbinil
• 商标名: Sorbinil
• 别名: (+)-(4S)-6-Fluorospiro[chroman-4,4′-imidazolidine]-2′,5′-dione; (4S)-6-Fluoro-2,3-dihydro-spiro[4H-1-benzopyran-4,4′-imidazolidine]-2′,5′-dione; CP 45634; Sorbinil; Sorbinil

登记号

• CAS号: 68367-52-2
• MDL号: MFCD00867380
• PubChem SID: 160965885; 46504981
• PubChem CID: 337359

理论计算性质

JChem

• Acid pKa: 9.147243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4355356
• LogD (pH = 7.4): 0.42801753
• Log P: 0.43563235
• 摩尔折射率: 54.9447 cm^3
• 极化性: 21.004667 Å^3
• 极化表面积: 67.43 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: 0.59
• LOG S: -1.95
• 溶解度: 2.63e+00 g/l

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to off-white powder
• 比旋光度: [α]/D +50 to +60°, c = 1 in methanol

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H9FN2O3

详细说明

DrugBank - DB02712

Drug information: experimental

Sigma Aldrich - S7701

Biochem/physiol Actions
Sorbinil is an inhibitor of Aldose Reductase (AR). AR family members AKR1B1 and AKR1B10 have additionally been shown to play roles in inflammation and cancer.