Home > Compound List > Compound details
148887-61-0 molecular structure
click picture or here to close

2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid

ChemBase ID: 14120
Molecular Formular: C16H9Cl2NO2
Molecular Mass: 318.15416
Monoisotopic Mass: 317.00103389
SMILES and InChIs

SMILES:
c1(cc(nc2c1cccc2)c1cc(c(cc1)Cl)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C16H9Cl2NO2/c17-12-6-5-9(7-13(12)18)15-8-11(16(20)21)10-3-1-2-4-14(10)19-15/h1-8H,(H,20,21)
InChIKey:
METUEFNOMUIMQR-UHFFFAOYSA-N

Cite this record

CBID:14120 http://www.chembase.cn/molecule-14120.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid
Synonyms
2-(3,4-Dichlorophenyl)-4-quinolinecarboxylic acid
CAS Number
148887-61-0
MDL Number
MFCD01414694
PubChem SID
160977427
PubChem CID
695258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
011631 external link Add to cart Please log in.
Data Source Data ID
PubChem 695258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5627203  H Acceptors
H Donor LogD (pH = 5.5) 3.0969417 
LogD (pH = 7.4) 1.673485  Log P 5.0296483 
Molar Refractivity 81.6093 cm3 Polarizability 33.9799 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle