Home > Compound List > Compound details
143074-76-4 molecular structure
click picture or here to close

5,7-dichloro-1,2-dihydroisoquinolin-1-one

ChemBase ID: 814127
Molecular Formular: C9H5Cl2NO
Molecular Mass: 214.0481
Monoisotopic Mass: 212.97481915
SMILES and InChIs

SMILES:
c1(cc2c(c(c1)Cl)cc[nH]c2=O)Cl
Canonical SMILES:
Clc1cc(Cl)c2c(c1)c(=O)[nH]cc2
InChI:
InChI=1S/C9H5Cl2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h1-4H,(H,12,13)
InChIKey:
WGETXVFLGKZKCE-UHFFFAOYSA-N

Cite this record

CBID:814127 http://www.chembase.cn/molecule-814127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dichloro-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
5,7-dichloro-2H-isoquinolin-1-one
Synonyms
5,7-dichloroisoquinolin-1(2H)-one
CAS Number
143074-76-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36271 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36271 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.654142  H Acceptors
H Donor LogD (pH = 5.5) 2.532319 
LogD (pH = 7.4) 2.532317  Log P 2.532319 
Molar Refractivity 53.0454 cm3 Polarizability 19.75794 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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