5-chloro-1,3-benzoxazol-2-amine

• ChemBase编号: 72137
• 分子式: C7H5ClN2O
• 平均质量: 168.5804
• 单一同位素质量: 168.00904047
• SMILES: n1c(oc2c1cc(cc2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-benzoxazol-2-amine
• IUPAC传统名: flexin; 5-chloro-1,3-benzoxazol-2-amine
• 别名: 氯苯唑胺; 2-氨基-5-氯苯并噁唑; 5-Chloro-1,3-benzoxazol-2-amine; 2-AMINO-5-CHLOROBENZOXAZOLE; Zoxazolamine; 2-Amino-5-chlorobenzoxazole; 5-Chloro-2-benzoxazolamine; 2-Amino-5-chlorobenzoxazole; 5-Chloro-1,3-benzoxazol-2-amine; 5-Chloro-2-aminobenzoxazole; 5-Chlorobenzoxazol-2-ylamine; Deflexol; Flexilon; Flexin; McN-485; NSC 24995; Zoxamin; Zoxine; Zoxazolamine

登记号

• CAS号: 61-80-3
• EC号: 200-519-4
• MDL号: MFCD00005770
• PubChem SID: 24890884; 162037293
• PubChem CID: 6103

理论计算性质

• Acid pKa: 13.866125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.779053
• LogD (pH = 7.4): 1.7792317
• Log P: 1.7792342
• 摩尔折射率: 41.7016 cm^3
• 极化性: 16.834984 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Dark Brown Solid
• 熔点: 181-184 °C(lit.); 182 - 184°C; 183-185°C; 184-185°C
• 疏水性(logP): 1.893

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• RTECS编号: DM4550000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; R:22-36/37/38
• 安全公开号: 26-36; S:25-26-36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 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

• 纯度: 95%; 97%; 98%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C7H5ClN2O

详细说明

MP Biomedicals - 05201504

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A45807

包装
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A45807.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - Z700950

Centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.

参考文献

• Tomaszeski, J.E., et al.: Arch. Biochem. Biophys., 176, 788 (1976)
• M van der Graaff, et al.: Drug Metab. Dispos., 14, 331 (1976)