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1447-42-3 molecular structure
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2,3,6-trimethylquinolin-4-ol

ChemBase ID: 816129
Molecular Formular: C12H13NO
Molecular Mass: 187.23772
Monoisotopic Mass: 187.09971404
SMILES and InChIs

SMILES:
c1cc2c(cc1C)c(c(c(n2)C)C)O
Canonical SMILES:
Cc1ccc2c(c1)c(O)c(c(n2)C)C
InChI:
InChI=1S/C12H13NO/c1-7-4-5-11-10(6-7)12(14)8(2)9(3)13-11/h4-6H,1-3H3,(H,13,14)
InChIKey:
SNXBHMPKNBRNEJ-UHFFFAOYSA-N

Cite this record

CBID:816129 http://www.chembase.cn/molecule-816129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trimethylquinolin-4-ol
IUPAC Traditional name
2,3,6-trimethylquinolin-4-ol
Synonyms
2,3,6-TRIMETHYLQUINOLIN-4-OL
CAS Number
1447-42-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39877 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39877 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.372518  H Acceptors
H Donor LogD (pH = 5.5) 2.9805229 
LogD (pH = 7.4) 2.9854383  Log P 2.985548 
Molar Refractivity 56.6341 cm3 Polarizability 22.887579 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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