2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

• ChemBase编号: 125711
• 分子式: C10H7NO3
• 平均质量: 189.16748
• 单一同位素质量: 189.04259309
• SMILES: c1cc(ccc1/C=C(/C#N)\C(=O)O)O
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)O)/C(=O)O
• InChI: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
• InChIKey: AFVLVVWMAFSXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
• IUPAC传统名: α-cyano-4-hydroxycinnamic acid
• 别名: α-氰基; α-氰基-4-羟基肉桂酸; alpha-cyano-4-hydroxycinnamic acid; alpha-cyano-4-hydroxycinnamate; 2-cyano-4-hydroxycinnamate; Alpha-Cyano-4-hydroxycinnamic acid; α-CCA; α-CHCA; 4-HCCA; ACCA; alpha-Cyano-4-hydroxycinnamic acid; α-Cyano; α-Cyano-4-hydroxycinnamic acid; 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

登记号

• CAS号: 28166-41-8
• EC号: 248-879-1
• MDL号: MFCD00004204
• Beilstein号: 3271427
• PubChem SID: 24893121; 24848731; 162220061; 24886140; 24871310
• PubChem CID: 6931228; 9794103
• CHEBI ID: 64340
• 维基百科标题: Alpha-Cyano-4-hydroxycinnamic_acid

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: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: methanol: soluble10 mg/mL, clear
• 外观: Yellow powder
• 熔点: 235-250 °C; 237 - 239°C; 245-250 °C; 245-250 °C(lit.); 245–250 °C
• 疏水性(logP): 0.895

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: 2-8°C; room temp

产品相关信息

• 纯度: ≥99.0% (HPLC); 95%; 97%; 99%
• 级别: matrix substance for MALDI-MS; purum
• 适用性: suitable for MALDI-TOF MS
• 痕量阳离子: Al: ≤1 mg/kg; Ba: ≤1 mg/kg; Ba: ≤5 mg/kg; Ca: ≤1 mg/kg; Ca: ≤10 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1 mg/kg; K: ≤1 mg/kg; K: ≤5 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Na: ≤1 mg/kg; Na: ≤10 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg; Zn: ≤5 mg/kg
• 适用分析物: glycans; peptides; proteins
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• 线性分子式: HOC6H4CH=C(CN)CO2H

详细说明

Sigma Aldrich - C8982

Application
Specially purified and qualified as a matrix for peptide MALDI-MS calibration standards. Also available as part of our ProteoMass™ MALDI calibration kits (MS-CAL1 and MS-CAL3).
法律信息
ProteoMass is a trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry

Sigma Aldrich - 145505

Application
质谱分析中用作肽1和核苷酸2的基质。
包装
5, 25 g in glass bottle

Sigma Aldrich - 476870

包装
2, 10 g in glass bottle

Sigma Aldrich - 70990

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Other Notes
在蛋白组学中 用于 MALDI-MS（基质辅助激光解吸电离质谱）肽分析的基质物质1,2。