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

• ChemBase ID: 157495
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 2.3885844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• Molar Refractivity: 50.0944 cm^3
• Polarizability: 18.514715 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: matrix substance for MALDI-MS
• Analyte suitability: glycans; peptides; polymers; proteins
• Empirical Formula (Hill Notation): C10H7NO3 · C8H19N

DETAILS

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.