Home > Compound List > Compound details
882679-56-3 molecular structure
click picture or here to close

ethyl 6-bromoisoquinoline-3-carboxylate

ChemBase ID: 293333
Molecular Formular: C12H10BrNO2
Molecular Mass: 280.1173
Monoisotopic Mass: 278.98949057
SMILES and InChIs

SMILES:
O=C(c1cc2c(cn1)ccc(Br)c2)OCC
Canonical SMILES:
CCOC(=O)c1cc2cc(Br)ccc2cn1
InChI:
InChI=1S/C12H10BrNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3
InChIKey:
IKTCJOSCOWAUPT-UHFFFAOYSA-N

Cite this record

CBID:293333 http://www.chembase.cn/molecule-293333.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-bromoisoquinoline-3-carboxylate
IUPAC Traditional name
ethyl 6-bromoisoquinoline-3-carboxylate
Synonyms
Ethyl 6-bromoisoquinoline-3-carboxylate
CAS Number
882679-56-3
PubChem SID
180678864
PubChem CID
19370990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD257597 Please log in.
Data Source Data ID
PubChem 19370990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0598075  LogD (pH = 7.4) 3.0599363 
Log P 3.059938  Molar Refractivity 64.376 cm3
Polarizability 25.932627 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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