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82361-90-8 molecular structure
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2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol

ChemBase ID: 152472
Molecular Formular: C22H21N3O2
Molecular Mass: 359.42104
Monoisotopic Mass: 359.16337693
SMILES and InChIs

SMILES:
CCCCN(c1ccc2cccc(c2n1)O)c1ccc2cccc(c2n1)O
Canonical SMILES:
CCCCN(c1ccc2c(n1)c(O)ccc2)c1ccc2c(n1)c(O)ccc2
InChI:
InChI=1S/C22H21N3O2/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20/h4-13,26-27H,2-3,14H2,1H3
InChIKey:
AWKZSNHJRJMXCN-UHFFFAOYSA-N

Cite this record

CBID:152472 http://www.chembase.cn/molecule-152472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol
IUPAC Traditional name
2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol
Synonyms
N-Butyl-2,2′-imino-bis(8-hydroxyquinoline)
N-Butyl-2,2′-imino-di(8-quinolinol)
N-丁基-2,2′-亚氨基-双(8-羟基喹啉)
N-丁基-2,2′-亚氨基-二(8-喹啉醇)
CAS Number
82361-90-8
MDL Number
MFCD00168944
PubChem SID
162246617
24851354
PubChem CID
2831980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
20024 external link Add to cart Please log in.
Data Source Data ID
PubChem 2831980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.9930725  H Acceptors
H Donor LogD (pH = 5.5) 5.7867317 
LogD (pH = 7.4) 5.8453164  Log P 5.8578405 
Molar Refractivity 105.7459 cm3 Polarizability 42.938244 Å3
Polar Surface Area 69.48 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-96 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C22H21N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 20024 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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