Home > Compound List > Compound details
310436-60-3 molecular structure
click picture or here to close

ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ChemBase ID: 63966
Molecular Formular: C11H13N3O3
Molecular Mass: 235.23922
Monoisotopic Mass: 235.09569129
SMILES and InChIs

SMILES:
c1(c2c(c(cn2ncn1)C(=O)OCC)CC)O
Canonical SMILES:
CCc1c(cn2c1c(O)ncn2)C(=O)OCC
InChI:
InChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKey:
ZCJUMISNPKORHP-UHFFFAOYSA-N

Cite this record

CBID:63966 http://www.chembase.cn/molecule-63966.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
IUPAC Traditional name
ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
Synonyms
Ethyl 5-ethyl-4-hydroxypyrrolo[1,2-f][1,2,4]triazine-6-carboxylate
CAS Number
310436-60-3
MDL Number
MFCD12756029
PubChem SID
162029705
PubChem CID
54539866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069291 external link Add to cart Please log in.
Data Source Data ID
PubChem 54539866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.778704  H Acceptors
H Donor LogD (pH = 5.5) 2.4065123 
LogD (pH = 7.4) 2.4065104  Log P 2.4065123 
Molar Refractivity 73.5096 cm3 Polarizability 23.590525 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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