tert-butyl(methyl)(propan-2-yl)azanium 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 157497
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: CC(C)[NH+](C)C(C)(C)C.c1cc(ccc1/C=C(/C#N)\C(=O)[O-])O
• Canonical SMILES: C[NH+](C(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;1-7(2)9(6)8(3,4)5/h1-5,12H,(H,13,14);7H,1-6H3
• InChIKey: TZSCEKNNSNFXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl(methyl)(propan-2-yl)azanium 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: tert-butyl(isopropyl)methylazanium 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: α-氰基-4-羟基肉桂酸 N-叔丁基-N-异丙基-N-甲铵盐; N-tert-Butyl-N-isopropyl-N-methylammonium α-cyano-4-hydroxycinnamate; IMTBA α-CHCA; α-Cyano-4-hydroxycinnamic acid N-tert-butyl-N-isopropyl-N-methylammonium salt

登记号

• CAS号: 1194607-11-8
• PubChem SID: 162251634
• PubChem CID: 71312527

理论计算性质

• Acid pKa: 2.3885844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• 摩尔折射率: 60.9315 cm^3
• 极化性: 18.402483 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 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: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-52/53
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H412
• GHS警示性声明: P261-P273-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
• 产品质量级别: ELITE
• 适用分析物: peptides; proteins
• Empirical Formula (Hill Notation): C10H7NO3 · C8H19N

详细说明

Sigma Aldrich - 94190

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.