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475994-60-6 molecular structure
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8-bromoisoquinolin-1-ol

ChemBase ID: 287726
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
c1cc2c(c(c1)Br)c(ncc2)O
Canonical SMILES:
Brc1cccc2c1c(O)ncc2
InChI:
InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKey:
NQMZAFRCYDJSEU-UHFFFAOYSA-N

Cite this record

CBID:287726 http://www.chembase.cn/molecule-287726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromoisoquinolin-1-ol
IUPAC Traditional name
8-bromoisoquinolin-1-ol
Synonyms
8-Bromoisoquinolin-1(2H)-one
CAS Number
475994-60-6
MDL Number
MFCD11858429
PubChem SID
180673257
PubChem CID
52987747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD160371 Please log in.
Data Source Data ID
PubChem 52987747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.467353  H Acceptors
H Donor LogD (pH = 5.5) 2.8044953 
LogD (pH = 7.4) 2.8046558  Log P 2.804695 
Molar Refractivity 50.2685 cm3 Polarizability 20.261671 Å3
Polar Surface Area 33.12 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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