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955328-22-0 molecular structure
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4-amino-8-chloroquinoline-3-carboxylic acid

ChemBase ID: 117233
Molecular Formular: C10H7ClN2O2
Molecular Mass: 222.62778
Monoisotopic Mass: 222.01960515
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)c(Cl)ccc2)N)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1N)cccc2Cl
InChI:
InChI=1S/C10H7ClN2O2/c11-7-3-1-2-5-8(12)6(10(14)15)4-13-9(5)7/h1-4H,(H2,12,13)(H,14,15)
InChIKey:
DMQKTDVVSMSBCL-UHFFFAOYSA-N

Cite this record

CBID:117233 http://www.chembase.cn/molecule-117233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-8-chloroquinoline-3-carboxylic acid
IUPAC Traditional name
4-amino-8-chloroquinoline-3-carboxylic acid
Synonyms
4-Amino-8-chloroquinoline-3-carboxylic acid
CAS Number
955328-22-0
MDL Number
MFCD10037652
PubChem SID
162102413
PubChem CID
17028176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17028176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9457326  H Acceptors
H Donor LogD (pH = 5.5) 0.70461327 
LogD (pH = 7.4) -0.04362951  Log P 0.72420186 
Molar Refractivity 56.7407 cm3 Polarizability 22.306423 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.698 expand Show data source
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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