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72646-00-5 molecular structure
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N-(3-chloro-2-methylphenyl)-2-hydroxypyridine-3-carboxamide

ChemBase ID: 164448
Molecular Formular: C13H11ClN2O2
Molecular Mass: 262.69164
Monoisotopic Mass: 262.05090528
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(=O)Nc1c(c(ccc1)Cl)C)O
Canonical SMILES:
Cc1c(cccc1Cl)NC(=O)c1cccnc1O
InChI:
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-13(18)9-4-3-7-15-12(9)17/h2-7H,1H3,(H,15,17)(H,16,18)
InChIKey:
KVTKEWXOVCIZOQ-UHFFFAOYSA-N

Cite this record

CBID:164448 http://www.chembase.cn/molecule-164448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-2-methylphenyl)-2-hydroxypyridine-3-carboxamide
IUPAC Traditional name
N-(3-chloro-2-methylphenyl)-2-hydroxypyridine-3-carboxamide
Synonyms
N-(3-Chloro-2-methylphenyl)-1,2-dihydro-2-oxo-3-pyridinecarboxamide
N-(3-Chloro-2-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
N-(3-Chloro-2-methylphenyl)-2-hydroxynicotinamide
CAS Number
72646-00-5
PubChem SID
162258583
PubChem CID
14671032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C369440 external link Add to cart
PubChem 14671032 external link
Data Source Data ID Price
TRC
C369440 external link Add to cart Please log in.
Data Source Data ID
PubChem 14671032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.714524  H Acceptors
H Donor LogD (pH = 5.5) 3.2557755 
LogD (pH = 7.4) 3.2537558  Log P 3.2558165 
Molar Refractivity 71.575 cm3 Polarizability 26.304754 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C369440 external link
An impurity of Clonixine (L488530). Clonixine is a nonsteroidal anti-inflammatory agent used as an analgesic.

REFERENCES

REFERENCES

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  • • Ting, P., et al.: J. Med. Chem., 33, 2697 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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