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240815-48-9 molecular structure
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N-(2-chloropyridin-3-yl)-1H-imidazole-5-carboxamide

ChemBase ID: 806399
Molecular Formular: C9H7ClN4O
Molecular Mass: 222.63108
Monoisotopic Mass: 222.03083854
SMILES and InChIs

SMILES:
[nH]1cncc1C(=O)Nc1c(nccc1)Cl
Canonical SMILES:
Clc1ncccc1NC(=O)c1cnc[nH]1
InChI:
InChI=1S/C9H7ClN4O/c10-8-6(2-1-3-12-8)14-9(15)7-4-11-5-13-7/h1-5H,(H,11,13)(H,14,15)
InChIKey:
WIPLTQIEUPUYJN-UHFFFAOYSA-N

Cite this record

CBID:806399 http://www.chembase.cn/molecule-806399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloropyridin-3-yl)-1H-imidazole-5-carboxamide
IUPAC Traditional name
N-(2-chloropyridin-3-yl)-3H-imidazole-4-carboxamide
Synonyms
N-(2-CHLOROPYRIDIN-3-YL)-1H-IMIDAZOLE-5-CARBOXAMIDE
CAS Number
240815-48-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24032 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24032 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.994668  H Acceptors
H Donor LogD (pH = 5.5) 0.37678584 
LogD (pH = 7.4) 0.46194333  Log P 0.47321114 
Molar Refractivity 58.133 cm3 Polarizability 20.880611 Å3
Polar Surface Area 70.67 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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