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948290-22-0 molecular structure
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7-chloro-2,8-dimethylquinoline-3-carboxylic acid

ChemBase ID: 805307
Molecular Formular: C12H10ClNO2
Molecular Mass: 235.6663
Monoisotopic Mass: 235.04000625
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)cc(c(n2)C)C(=O)O)C)Cl
Canonical SMILES:
OC(=O)c1cc2ccc(c(c2nc1C)C)Cl
InChI:
InChI=1S/C12H10ClNO2/c1-6-10(13)4-3-8-5-9(12(15)16)7(2)14-11(6)8/h3-5H,1-2H3,(H,15,16)
InChIKey:
XXJOAECAXTVYHG-UHFFFAOYSA-N

Cite this record

CBID:805307 http://www.chembase.cn/molecule-805307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-2,8-dimethylquinoline-3-carboxylic acid
IUPAC Traditional name
7-chloro-2,8-dimethylquinoline-3-carboxylic acid
Synonyms
7-CHLORO-2,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID
CAS Number
948290-22-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22594 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22594 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.003416  H Acceptors
H Donor LogD (pH = 5.5) 1.0966574 
LogD (pH = 7.4) -0.31245923  Log P 2.173422 
Molar Refractivity 61.673 cm3 Polarizability 24.663618 Å3
Polar Surface Area 50.19 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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