2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

• ChemBase编号: 2678
• 分子式: C6H9NOS
• 平均质量: 143.20676
• 单一同位素质量: 143.04048491
• SMILES: Cc1c(CCO)scn1
• Canonical SMILES: Cc1ncsc1CCO
• InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
• InChIKey: BKAWJIRCKVUVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
• IUPAC传统名: 4-methyl-5-thiazoleethanol; MHT
• 别名: 5-(2-羟乙基)-4-甲基噻唑; 磺酰醇; 4-甲基-5-噻唑乙醇; 4-甲基5-噻唑乙醇; 2-(4-Methyl-1,3-thiazol-5-yl)ethan-1-ol; 4-Methylthiazol-5ylethanol; 4-Methyl-5-thiazoleethanol; 5-(2-Hydroxyethyl)-4-methylthiazole; Sulfurol; 4-Methyl-5-thiazoleethanol; 4-Methyl-5-Hydroxyethylthiazole; 4-Methyl-5-thiazolethanol; 5-Hydroxyethyl-4-methylthiazole; 4-METHYL-5-(β-HYDROXYETHYL)-THIAZOLE

登记号

• CAS号: 137-00-8
• EC号: 205-272-6
• MDL号: MFCD00005339
• Beilstein号: 114249
• 默克索引号: 146126
• PubChem SID: 24901552; 24878288; 24851454; 46508304; 160966127
• PubChem CID: 1136
• FEMA编号: 3204
• 欧洲委员会编号: 11621
• Flavis Number: 15.014

理论计算性质

JChem

• Acid pKa: 15.619949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41589096
• LogD (pH = 7.4): 0.4171436
• Log P: 0.41715962
• 摩尔折射率: 37.3233 cm^3
• 极化性: 14.119122 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.67
• LOG S: -1.8
• 溶解度: 2.26e+00 g/l

分子性质

理化性质

• 外观: deep yellow liquid (clear, viscous)
• 沸点: 135 °C/7 mmHg(lit.); 135-137°C/7mm
• 闪点: 112 °C; 142°C(287°F); 233.6 °F
• 密度: 1.196; 1.196 g/mL at 25 °C(lit.); 1.2 g/ml
• 折射率: 1.5500; n20/D 1.550; n20/D 1.550(lit.)
• 感官: meaty; nutty

安全信息

• 保存注意事项: IRRITANT; Irritant/Stench
• 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: 26-36; 26-37
• TSCA收录: false; 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥99.0% (GC); 95+%; 98%
• 级别: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C6H9NOS

详细说明

MP Biomedicals - 02155574

(4-Methyl-5-thiazolethanol; 5-Hydroxyethyl-4-methylthiazole) 1 ml = approx. 1.2 g

DrugBank - DB02969

Drug information: experimental

Sigma Aldrich - W320404

包装
1 kg in glass bottle
玻璃瓶包装
1 sample in glass bottle
250 g in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - 190675

包装
25, 100 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. 190675.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.