2-({2-[(4-methoxyphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol hydrochloride

• ChemBase编号: 154994
• 分子式: C13H17ClN4O2
• 平均质量: 296.75268
• 单一同位素质量: 296.10400348
• SMILES: COc1ccc(cc1)Nc1nccc(n1)NCCO.Cl
• Canonical SMILES: OCCNc1ccnc(n1)Nc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C13H16N4O2.ClH/c1-19-11-4-2-10(3-5-11)16-13-15-7-6-12(17-13)14-8-9-18;/h2-7,18H,8-9H2,1H3,(H2,14,15,16,17);1H
• InChIKey: QQAHYSZVJLHCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methoxyphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol hydrochloride
• IUPAC传统名: 2-({2-[(4-methoxyphenyl)amino]pyrimidin-4-yl}amino)ethanol hydrochloride
• 别名: 4-(2-Hydroxyethylamino)-2-(4-methoxyphenylamino)-pyrimidine hydrochloride; Cardiogenol C hydrochloride; 2-[[2-[(4-Methoxyphenyl)amino]-4-pyrimidinyl]amino]ethanol Hydrochloride; Cardiogenol C, Hydrochloride

登记号

• CAS号: 1049741-55-0; 671225-39-1
• MDL号: MFCD06798334
• PubChem SID: 162249132; 24724440
• PubChem CID: 16078958

理论计算性质

• Acid pKa: 14.029109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8105126
• LogD (pH = 7.4): 1.371427
• Log P: 1.3879097
• 摩尔折射率: 74.4173 cm^3
• 极化性: 27.236664 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL
• 外观: solid

安全信息

• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C13H16N4O2 ·HCl

详细说明

Sigma Aldrich - C4866

Biochem/physiol Actions
Cardiogenol C hydrochloride is a cardiomyogenesis inducer in embryonic stem cells.

Toronto Research Chemicals - C183400

A potent, cell permeable inducer of embryonic stem cell differentiation in cardiomyocytes displaying an Ec50 of 100nm.

参考文献

• Wu, X., et al.: J. Am. Chem. Soc., 126, 1590 (2004)