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47072-52-6 molecular structure
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2-[6-(2,2-dicyanoeth-1-en-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]acetic acid

ChemBase ID: 132768
Molecular Formular: C15H13N3O2
Molecular Mass: 267.28262
Monoisotopic Mass: 267.10077667
SMILES and InChIs

SMILES:
c1cc2c(cc1C=C(C#N)C#N)CCCN2CC(=O)O
Canonical SMILES:
N#CC(=Cc1ccc2c(c1)CCCN2CC(=O)O)C#N
InChI:
InChI=1S/C15H13N3O2/c16-8-12(9-17)6-11-3-4-14-13(7-11)2-1-5-18(14)10-15(19)20/h3-4,6-7H,1-2,5,10H2,(H,19,20)
InChIKey:
LSKCTKMTYNICJW-UHFFFAOYSA-N

Cite this record

CBID:132768 http://www.chembase.cn/molecule-132768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(2,2-dicyanoeth-1-en-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]acetic acid
IUPAC Traditional name
[6-(2,2-dicyanoeth-1-en-1-yl)-3,4-dihydro-2H-quinolin-1-yl]acetic acid
Synonyms
CDCQ
N-Carboxymethyl-6-(2,2-dicyanovinyl)-1,2,3,4-tetrahydroquinoline
CAS Number
47072-52-6
MDL Number
MFCD00274409
PubChem SID
162227045
PubChem CID
53399048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C6206 external link Add to cart Please log in.
Data Source Data ID
PubChem 53399048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4652417  H Acceptors
H Donor LogD (pH = 5.5) 0.21711235 
LogD (pH = 7.4) -1.1426854  Log P 2.2430449 
Molar Refractivity 75.5166 cm3 Polarizability 27.278301 Å3
Polar Surface Area 88.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C6206 external link
Other Notes
Fluorescent molecular rotor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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