pyrimidine-2-thiol

• ChemBase编号: 86674
• 分子式: C4H4N2S
• 平均质量: 112.15296
• 单一同位素质量: 112.00951914
• SMILES: n1c(nccc1)S
• Canonical SMILES: Sc1ncccn1
• InChI: InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: HBCQSNAFLVXVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyrimidine-2-thiol
• IUPAC传统名: 2-mercaptopyrimidine
• 别名: 2-嘧啶硫醇; 2-巯基嘧啶; 2-Mercaptopyrimidine; 2-Mercaptopyridine; Pyrimidine-2-thiol; 2-Thiopyrimidine; 2-Pyrimidinethiol; 2-MERCAPTOPYRIMIDINE

登记号

• CAS号: 1450-85-7
• EC号: 215-917-3
• MDL号: MFCD00006073
• Beilstein号: 107105
• PubChem SID: 24882946; 162073790; 24847918
• PubChem CID: 1550489

理论计算性质

• Acid pKa: 8.856475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8215409
• LogD (pH = 7.4): 0.8073752
• Log P: 0.82172865
• 摩尔折射率: 30.6781 cm^3
• 极化性: 11.612228 Å^3
• 极化表面积: 25.78 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

• 熔点: 230 °C (dec.)(lit.); 230(dec.)°C; ca 230°C dec.

安全信息

• 保存条件: 0°C
• 保存注意事项: Irritant/Stench/Store under Argon
• 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: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%; TECH
• 级别: purum
• Empirical Formula (Hill Notation): C4H4N2S

详细说明

MP Biomedicals - 05210167

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151604

Yellow crystals

Sigma Aldrich - 129623

包装
10 g in glass bottle

参考文献

• The thiol group can be alkylated by reaction with an alcohol in the presence of N,N-Dimethylformamide dineopentyl acetal, L02728. This method has been used to convert the hydroxymethyl groups of sugars to methyl, by reduction of the resulting thioether with Raney nickel: Tetrahedron Lett., 585 (1972).