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849022-03-3 molecular structure
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methyl 4-hydroxy-8-methylquinoline-2-carboxylate

ChemBase ID: 291502
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
O=C(c1nc2c(C)cccc2c(O)c1)OC
Canonical SMILES:
COC(=O)c1cc(O)c2c(n1)c(C)ccc2
InChI:
InChI=1S/C12H11NO3/c1-7-4-3-5-8-10(14)6-9(12(15)16-2)13-11(7)8/h3-6H,1-2H3,(H,13,14)
InChIKey:
LXGWTGWGUFVSGH-UHFFFAOYSA-N

Cite this record

CBID:291502 http://www.chembase.cn/molecule-291502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-8-methylquinoline-2-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-8-methylquinoline-2-carboxylate
Synonyms
Methyl 4-hydroxy-8-methylquinoline-2-carboxylate
CAS Number
849022-03-3
MDL Number
MFCD12756432
PubChem SID
180677033
PubChem CID
22017361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231400 Please log in.
Data Source Data ID
PubChem 22017361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.161704  H Acceptors
H Donor LogD (pH = 5.5) 2.5300405 
LogD (pH = 7.4) 2.5293462  Log P 2.530084 
Molar Refractivity 58.6547 cm3 Polarizability 23.73739 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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