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877-43-0 molecular structure
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2,6-dimethylquinoline

ChemBase ID: 9849
Molecular Formular: C11H11N
Molecular Mass: 157.21174
Monoisotopic Mass: 157.08914936
SMILES and InChIs

SMILES:
Cc1cc2c(cc1)nc(cc2)C
Canonical SMILES:
Cc1ccc2c(c1)ccc(n2)C
InChI:
InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
InChIKey:
JJPSZKIOGBRMHK-UHFFFAOYSA-N

Cite this record

CBID:9849 http://www.chembase.cn/molecule-9849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylquinoline
IUPAC Traditional name
2,6-dimethylquinoline
Synonyms
2,6-Dimethylquinoline
6-Methylquinaldine
2,6-Dimethylquinoline
2,6-二甲基喹啉
CAS Number
877-43-0
EC Number
212-891-5
MDL Number
MFCD00006762
PubChem SID
24848622
160973156
PubChem CID
13414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5664  LogD (pH = 7.4) 2.7722871 
Log P 2.775692  Molar Refractivity 49.612 cm3
Polarizability 20.601818 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
55-58°C expand Show data source
56-58°C expand Show data source
57-59 °C(lit.) expand Show data source
Boiling Point
266-267°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C11H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 144029 external link
Packaging
10, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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