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23928-53-2 molecular structure
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8-fluoro-1,2-dihydrophthalazin-1-one

ChemBase ID: 800788
Molecular Formular: C8H5FN2O
Molecular Mass: 164.1365032
Monoisotopic Mass: 164.03859101
SMILES and InChIs

SMILES:
c1cc(c2c(=O)[nH]ncc2c1)F
Canonical SMILES:
Fc1cccc2c1c(=O)[nH]nc2
InChI:
InChI=1S/C8H5FN2O/c9-6-3-1-2-5-4-10-11-8(12)7(5)6/h1-4H,(H,11,12)
InChIKey:
CXOKUCQMCZWKAI-UHFFFAOYSA-N

Cite this record

CBID:800788 http://www.chembase.cn/molecule-800788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-fluoro-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
8-fluoro-2H-phthalazin-1-one
Synonyms
8-fluorophthalazin-1(2H)-one
CAS Number
23928-53-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16811 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16811 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.931985  H Acceptors
H Donor LogD (pH = 5.5) 1.1325766 
LogD (pH = 7.4) 1.1314623  Log P 1.1325909 
Molar Refractivity 42.3939 cm3 Polarizability 14.742025 Å3
Polar Surface Area 41.46 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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