Home > Compound List > Compound details
34775-04-7 molecular structure
click picture or here to close

ethyl 4-chloro-2-(pyridin-3-yl)pyrimidine-5-carboxylate

ChemBase ID: 54640
Molecular Formular: C12H10ClN3O2
Molecular Mass: 263.6797
Monoisotopic Mass: 263.04615426
SMILES and InChIs

SMILES:
n1c(c(C(=O)OCC)cnc1c1cnccc1)Cl
Canonical SMILES:
CCOC(=O)c1cnc(nc1Cl)c1cccnc1
InChI:
InChI=1S/C12H10ClN3O2/c1-2-18-12(17)9-7-15-11(16-10(9)13)8-4-3-5-14-6-8/h3-7H,2H2,1H3
InChIKey:
BGZFNCGOWTUOAD-UHFFFAOYSA-N

Cite this record

CBID:54640 http://www.chembase.cn/molecule-54640.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-2-(pyridin-3-yl)pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-chloro-2-(pyridin-3-yl)pyrimidine-5-carboxylate
Synonyms
4-Chloro-5-(ethoxycarbonyl)-2-(pyridin-3-yl)pyrimidine
3-[4-Chloro-5-(ethoxycarbonyl)pyrimidin-2-yl]pyridine
Ethyl 4-chloro-2-(pyridin-3-yl)pyrimidine-5-carboxylate
CAS Number
34775-04-7
MDL Number
MFCD10699219
PubChem SID
162059403
PubChem CID
24903914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24903914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4191666  LogD (pH = 7.4) 2.427035 
Log P 2.4271364  Molar Refractivity 78.6165 cm3
Polarizability 26.175444 Å3 Polar Surface Area 64.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 105 °C expand Show data source
104-105°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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