Home > Compound List > Compound details
252263-47-1 molecular structure
click picture or here to close

ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate

ChemBase ID: 42682
Molecular Formular: C12H16ClN3O2
Molecular Mass: 269.72734
Monoisotopic Mass: 269.09310445
SMILES and InChIs

SMILES:
N1(c2nnc(cc2)Cl)CCC(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccc(nn1)Cl
InChI:
InChI=1S/C12H16ClN3O2/c1-2-18-12(17)9-5-7-16(8-6-9)11-4-3-10(13)14-15-11/h3-4,9H,2,5-8H2,1H3
InChIKey:
KNGPBMDNKGJVFB-UHFFFAOYSA-N

Cite this record

CBID:42682 http://www.chembase.cn/molecule-42682.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(6-chloro-3-pyridazinyl)-4-piperidinecarboxylate
ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
CAS Number
252263-47-1
MDL Number
MFCD03425828
PubChem SID
162047445
PubChem CID
6409739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6409739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8781483  LogD (pH = 7.4) 1.8783369 
Log P 1.8783393  Molar Refractivity 72.2722 cm3
Polarizability 26.459372 Å3 Polar Surface Area 55.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55 - 60 °C expand Show data source
55-60°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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