1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid

• ChemBase编号: 133138
• 分子式: C18H16Cl3N3O3S
• 平均质量: 460.76194
• 单一同位素质量: 458.99779543
• SMILES: c1cc(ccc1CSC(Cn1ccnc1)c1ccc(cc1Cl)Cl)Cl.[N+](=O)(O)[O-]
• Canonical SMILES: Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
• InChI: InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
• InChIKey: CRKGMGQUHDNAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid
• IUPAC传统名: acid, nitric; sulconazole; nitric acid; sulconazole
• 别名: 1-(2-[p-Chlorobenzylthio]-2-[2,4-dichlorophenyl]ethyl)-1H-imidazole; Sulconazole nitrate salt; Sulconazole Nitrate

登记号

• CAS号: 61318-91-0; 82382-23-8
• MDL号: MFCD00058163
• PubChem SID: 24899846; 162227415
• PubChem CID: 65495

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.5304832
• LogD (pH = 7.4): 5.9948373
• Log P: 6.062066
• 摩尔折射率: 104.3666 cm^3
• 极化性: 40.44474 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: NI4475000
• 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
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Nitrate

详细说明

Sigma Aldrich - S9632

Application
Sulconazole nitrate is an antifungal medication of the imidazole class. It is used clinically to treat skin infections, such as ringworm, athlete′s foot, jock itch, and sun fungus1. It is used to block ergosterol biosynthesis and to inhibit heme oxygenases2.
Biochem/physiol Actions
Sulconazole blocks biosynthesis of ergosterol by inhibiting fungal cytochrome P450-dependent lanosterol 14-α-demethylase, a mechanism similar among azoles. Sulconazole is a heme oxygenase (HO) inhibitor. It has been shown to inhibit both HO-1 and HO-2 in vitro2.