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1196152-83-6 molecular structure
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1-bromo-6-methoxyisoquinoline

ChemBase ID: 814374
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
c1cc2c(cc1OC)ccnc2Br
Canonical SMILES:
COc1ccc2c(c1)ccnc2Br
InChI:
InChI=1S/C10H8BrNO/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11/h2-6H,1H3
InChIKey:
CDEUKMWYVZMNFN-UHFFFAOYSA-N

Cite this record

CBID:814374 http://www.chembase.cn/molecule-814374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-6-methoxyisoquinoline
IUPAC Traditional name
1-bromo-6-methoxyisoquinoline
Synonyms
1-bromo-6-methoxyisoquinoline
CAS Number
1196152-83-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36536 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36536 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) 2.561208  LogD (pH = 7.4) 2.561648 
Log P 2.5616536  Molar Refractivity 55.2795 cm3
Polarizability 22.206509 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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