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1018565-99-5 molecular structure
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2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetic acid

ChemBase ID: 37695
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)O)c2c(CCC1)cccc2
Canonical SMILES:
OC(=O)C(=O)N1CCCc2c1cccc2
InChI:
InChI=1S/C11H11NO3/c13-10(11(14)15)12-7-3-5-8-4-1-2-6-9(8)12/h1-2,4,6H,3,5,7H2,(H,14,15)
InChIKey:
FBNDXNKYPCIUMD-UHFFFAOYSA-N

Cite this record

CBID:37695 http://www.chembase.cn/molecule-37695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetic acid
IUPAC Traditional name
3,4-dihydro-2H-quinolin-1-yl(oxo)acetic acid
Synonyms
3,4-Dihydroquinolin-1(2H)-yl(oxo)acetic acid
3,4-dihydro-1(2H)-quinolinyl(oxo)acetic acid
CAS Number
1018565-99-5
MDL Number
MFCD10018451
PubChem SID
161001002
PubChem CID
25220602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8764238  H Acceptors
H Donor LogD (pH = 5.5) -1.0875212 
LogD (pH = 7.4) -1.9717593  Log P 1.5190736 
Molar Refractivity 53.7424 cm3 Polarizability 20.544163 Å3
Polar Surface Area 57.61 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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