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

• ChemBase ID: 157497
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(methyl)(propan-2-yl)azanium 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: tert-butyl(isopropyl)methylazanium 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: 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; α-氰基-4-羟基肉桂酸 N-叔丁基-N-异丙基-N-甲铵盐

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 2.3885844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• Molar Refractivity: 60.9315 cm^3
• Polarizability: 18.402483 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52/53
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

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.