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51463-15-1 molecular structure
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6-fluoroisoquinolin-3-ol

ChemBase ID: 291472
Molecular Formular: C9H6FNO
Molecular Mass: 163.1484432
Monoisotopic Mass: 163.04334204
SMILES and InChIs

SMILES:
Oc1cc2c(cn1)ccc(F)c2
Canonical SMILES:
Fc1ccc2c(c1)cc(nc2)O
InChI:
InChI=1S/C9H6FNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)
InChIKey:
BOIWWELBMIJQOV-UHFFFAOYSA-N

Cite this record

CBID:291472 http://www.chembase.cn/molecule-291472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoroisoquinolin-3-ol
IUPAC Traditional name
6-fluoroisoquinolin-3-ol
Synonyms
6-Fluoroisoquinolin-3-ol
CAS Number
51463-15-1
MDL Number
MFCD11053873
PubChem SID
180677003
PubChem CID
21541267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231354 Please log in.
Data Source Data ID
PubChem 21541267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.649415  H Acceptors
H Donor LogD (pH = 5.5) 2.1782084 
LogD (pH = 7.4) 2.1786146  Log P 2.1786442 
Molar Refractivity 42.8621 cm3 Polarizability 17.187023 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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