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75884-70-7 molecular structure
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6-bromophthalazin-1-ol

ChemBase ID: 287796
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
Oc1c2ccc(Br)cc2cnn1
Canonical SMILES:
Brc1ccc2c(c1)cnnc2O
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:287796 http://www.chembase.cn/molecule-287796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromophthalazin-1-ol
IUPAC Traditional name
6-bromophthalazin-1-ol
Synonyms
6-Bromophthalazin-1(2H)-one
CAS Number
75884-70-7
PubChem SID
180673327
PubChem CID
11535918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD161559 Please log in.
Data Source Data ID
PubChem 11535918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.318515  H Acceptors
H Donor LogD (pH = 5.5) 1.8242445 
LogD (pH = 7.4) 1.7761743  Log P 1.8249251 
Molar Refractivity 50.1318 cm3 Polarizability 19.434647 Å3
Polar Surface Area 46.01 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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