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75884-70-7 molecular structure
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6-bromo-1,2-dihydrophthalazin-1-one

ChemBase ID: 804748
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
c1(ccc2c(=O)[nH]ncc2c1)Br
Canonical SMILES:
Brc1ccc2c(c1)cn[nH]c2=O
InChI:
InChI=1S/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
InChIKey:
QMONLZVJOOMKRW-UHFFFAOYSA-N

Cite this record

CBID:804748 http://www.chembase.cn/molecule-804748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
6-bromo-2H-phthalazin-1-one
Synonyms
6-BROMOPHTHALAZIN-1(2H)-ONE
CAS Number
75884-70-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21911 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21911 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.943808  H Acceptors
H Donor LogD (pH = 5.5) 1.7586402 
LogD (pH = 7.4) 1.7585316  Log P 1.7586416 
Molar Refractivity 49.8003 cm3 Polarizability 17.915728 Å3
Polar Surface Area 41.46 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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