2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid; ethylbis(propan-2-yl)amine

• ChemBase编号: 157495
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: CCN(C(C)C)C(C)C.c1cc(ccc1/C=C(/C#N)\C(=O)O)O
• Canonical SMILES: CCN(C(C)C)C(C)C.N#C/C(=C/c1ccc(cc1)O)/C(=O)O
• InChI: InChI=1S/C10H7NO3.C8H19N/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-6-9(7(2)3)8(4)5/h1-5,12H,(H,13,14);7-8H,6H2,1-5H3
• InChIKey: VBOPFUGDNCRKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid; ethylbis(propan-2-yl)amine
• IUPAC传统名: N,N-diisopropylethylamine; α-cyano-4-hydroxycinnamic acid
• 别名: α-氰基-4-羟基肉桂酸 N-乙基-N,N-二异丙基铵盐; N,N-Diisopropylethylammonium α-cyano-4-hydroxycinnamate; DEA α-CHCA; α-Cyano-4-hydroxycinnamic acid N-ethyl-N,N-diisopropylammonium salt

登记号

• CAS号: 1194607-09-4
• MDL号: MFCD19443522
• PubChem SID: 162251632
• PubChem CID: 71312525

理论计算性质

• Acid pKa: 2.3885844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• 摩尔折射率: 50.0944 cm^3
• 极化性: 18.514715 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 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
• 安全公开号: 26-36/37
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (HPLC)
• 级别: matrix substance for MALDI-MS
• 适用分析物: glycans; peptides; polymers; proteins
• Empirical Formula (Hill Notation): C10H7NO3 · C8H19N

详细说明

Sigma Aldrich - 18211

Analysis Note
may contain up to 15% THF
Application
Second generation ionic liquid matrix (ILM) for MALDI-MS, suitable for peptides and proteins from 1,000 to 270,000 Da. Also suitable for biodegradable polymers.