Home > Compound List > Compound details
131418-15-0 molecular structure
click picture or here to close

N-butyl-2-chloropyridine-4-carboxamide

ChemBase ID: 299655
Molecular Formular: C10H13ClN2O
Molecular Mass: 212.67602
Monoisotopic Mass: 212.07164073
SMILES and InChIs

SMILES:
CCCCNC(=O)c1ccnc(c1)Cl
Canonical SMILES:
CCCCNC(=O)c1ccnc(c1)Cl
InChI:
InChI=1S/C10H13ClN2O/c1-2-3-5-13-10(14)8-4-6-12-9(11)7-8/h4,6-7H,2-3,5H2,1H3,(H,13,14)
InChIKey:
YGEKXEPYAHXBFY-UHFFFAOYSA-N

Cite this record

CBID:299655 http://www.chembase.cn/molecule-299655.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-butyl-2-chloropyridine-4-carboxamide
IUPAC Traditional name
N-butyl-2-chloropyridine-4-carboxamide
Synonyms
N-n-Butyl-2-chloroisonicotinamide
N-n-Butyl-2-chloropyridine-4-carboxamide
CAS Number
131418-15-0
MDL Number
MFCD11128663
PubChem SID
180685186
PubChem CID
15115867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57524 external link Add to cart Please log in.
Data Source Data ID
PubChem 15115867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.813014  H Acceptors
H Donor LogD (pH = 5.5) 1.97801 
LogD (pH = 7.4) 1.9780104  Log P 1.9780107 
Molar Refractivity 57.6159 cm3 Polarizability 21.58317 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-62 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle