Home > Compound List > Compound details
1194607-09-4 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:157495 http://www.chembase.cn/molecule-157495.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1194607-09-4
MDL Number
MFCD19443522
PubChem SID
162251632
PubChem CID
71312525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
18211 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3885844  H Acceptors
H Donor LogD (pH = 5.5) -1.3273188 
LogD (pH = 7.4) -1.9034323  Log P 1.6443796 
Molar Refractivity 50.0944 cm3 Polarizability 18.514715 Å3
Polar Surface Area 81.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
Analyte suitability
glycans expand Show data source
peptides expand Show data source
polymers expand Show data source
proteins expand Show data source
Empirical Formula (Hill Notation)
C10H7NO3 · C8H19N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 18211 external link
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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle