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284686-19-7 molecular structure
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2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide

ChemBase ID: 164166
Molecular Formular: C15H15ClN4O
Molecular Mass: 302.7588
Monoisotopic Mass: 302.0934388
SMILES and InChIs

SMILES:
c1cnc(c(c1C)NC(=O)c1c(nccc1)Cl)NC1CC1
Canonical SMILES:
Cc1ccnc(c1NC(=O)c1cccnc1Cl)NC1CC1
InChI:
InChI=1S/C15H15ClN4O/c1-9-6-8-18-14(19-10-4-5-10)12(9)20-15(21)11-3-2-7-17-13(11)16/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKey:
YWDLIQIGEUFYRG-UHFFFAOYSA-N

Cite this record

CBID:164166 http://www.chembase.cn/molecule-164166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide
IUPAC Traditional name
2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide
Synonyms
2-Chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-3-pyridinecarboxamide
CAS Number
284686-19-7
PubChem SID
162258301
PubChem CID
10662165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365165 external link Add to cart
PubChem 10662165 external link
Data Source Data ID Price
TRC
C365165 external link Add to cart Please log in.
Data Source Data ID
PubChem 10662165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.542071  H Acceptors
H Donor LogD (pH = 5.5) 1.3740015 
LogD (pH = 7.4) 2.2005465  Log P 2.5002291 
Molar Refractivity 85.9035 cm3 Polarizability 30.812298 Å3
Polar Surface Area 66.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Dark Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365165 external link
Intermediate in the preparation of Nevirapine metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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