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444898-79-7 molecular structure
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6,7-difluoro-1,2-dihydroisoquinolin-1-one

ChemBase ID: 814125
Molecular Formular: C9H5F2NO
Molecular Mass: 181.1389064
Monoisotopic Mass: 181.03392023
SMILES and InChIs

SMILES:
c1(cc2c(cc1F)cc[nH]c2=O)F
Canonical SMILES:
Fc1cc2c(cc1F)cc[nH]c2=O
InChI:
InChI=1S/C9H5F2NO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKey:
ZEWXWVMRDCZPIB-UHFFFAOYSA-N

Cite this record

CBID:814125 http://www.chembase.cn/molecule-814125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-difluoro-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
6,7-difluoro-2H-isoquinolin-1-one
Synonyms
6,7-difluoroisoquinolin-1(2H)-one
CAS Number
444898-79-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36269 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36269 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.736019  H Acceptors
H Donor LogD (pH = 5.5) 1.6096336 
LogD (pH = 7.4) 1.6096318  Log P 1.6096336 
Molar Refractivity 43.8686 cm3 Polarizability 15.42455 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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