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1196151-59-3 molecular structure
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1-bromo-7-methoxyisoquinoline

ChemBase ID: 814373
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
c1(cc2c(cc1)ccnc2Br)OC
Canonical SMILES:
COc1ccc2c(c1)c(Br)ncc2
InChI:
InChI=1S/C10H8BrNO/c1-13-8-3-2-7-4-5-12-10(11)9(7)6-8/h2-6H,1H3
InChIKey:
KCGNNDOEGPSUBN-UHFFFAOYSA-N

Cite this record

CBID:814373 http://www.chembase.cn/molecule-814373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-7-methoxyisoquinoline
IUPAC Traditional name
1-bromo-7-methoxyisoquinoline
Synonyms
1-bromo-7-methoxyisoquinoline
CAS Number
1196151-59-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36535 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36535 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.561536  LogD (pH = 7.4) 2.561652 
Log P 2.5616536  Molar Refractivity 55.2795 cm3
Polarizability 22.20712 Å3 Polar Surface Area 22.12 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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