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106462-85-5 molecular structure
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1-chloro-5-methoxyisoquinoline

ChemBase ID: 115628
Molecular Formular: C10H8ClNO
Molecular Mass: 193.62962
Monoisotopic Mass: 193.02944156
SMILES and InChIs

SMILES:
c12c(nccc1c(OC)ccc2)Cl
Canonical SMILES:
COc1cccc2c1ccnc2Cl
InChI:
InChI=1S/C10H8ClNO/c1-13-9-4-2-3-8-7(9)5-6-12-10(8)11/h2-6H,1H3
InChIKey:
DVHOIKSDQCZHOV-UHFFFAOYSA-N

Cite this record

CBID:115628 http://www.chembase.cn/molecule-115628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-5-methoxyisoquinoline
IUPAC Traditional name
1-chloro-5-methoxyisoquinoline
Synonyms
1-chloro-5-methoxyisoquinoline
CAS Number
106462-85-5
MDL Number
MFCD11846291
PubChem SID
162100402
PubChem CID
21889787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21889787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4115927  LogD (pH = 7.4) 2.4116006 
Log P 2.4116008  Molar Refractivity 52.6806 cm3
Polarizability 21.389505 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.845 expand Show data source
Purity
95+% expand Show data source
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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