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162648-46-6 molecular structure
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1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

ChemBase ID: 30759
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c12N(CCCc1cc(C(=O)O)cc2)C
Canonical SMILES:
CN1CCCc2c1ccc(c2)C(=O)O
InChI:
InChI=1S/C11H13NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey:
NSGXPBOALKQVNP-UHFFFAOYSA-N

Cite this record

CBID:30759 http://www.chembase.cn/molecule-30759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
IUPAC Traditional name
1-methyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
Synonyms
1-Methyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid
CAS Number
162648-46-6
MDL Number
MFCD00956724
PubChem SID
160994066
PubChem CID
3375768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
033418 external link Add to cart Please log in.
Data Source Data ID
PubChem 3375768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.759457  H Acceptors
H Donor LogD (pH = 5.5) 1.3615724 
LogD (pH = 7.4) -0.40881503  Log P 2.0715168 
Molar Refractivity 55.6534 cm3 Polarizability 20.353003 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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