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1256787-17-3 molecular structure
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5-bromo-3-chloroisoquinoline

ChemBase ID: 88272
Molecular Formular: C9H5BrClN
Molecular Mass: 242.4997
Monoisotopic Mass: 240.92938885
SMILES and InChIs

SMILES:
n1cc2cccc(c2cc1Cl)Br
Canonical SMILES:
Clc1ncc2c(c1)c(Br)ccc2
InChI:
InChI=1S/C9H5BrClN/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h1-5H
InChIKey:
WSNRPWWRYCNOJB-UHFFFAOYSA-N

Cite this record

CBID:88272 http://www.chembase.cn/molecule-88272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-chloroisoquinoline
IUPAC Traditional name
5-bromo-3-chloroisoquinoline
Synonyms
5-Bromo-3-chloroisoquinoline
CAS Number
1256787-17-3
MDL Number
MFCD11044700
PubChem SID
162075251
PubChem CID
51341979

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR40227 external link Add to cart Please log in.
Data Source Data ID
PubChem 51341979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.338024  LogD (pH = 7.4) 3.3380246 
Log P 3.3380246  Molar Refractivity 53.8402 cm3
Polarizability 21.5934 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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