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1203682-51-2 molecular structure
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4-methoxy-2,3-dihydro-1H-isoindole hydrochloride

ChemBase ID: 293306
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
COc1cccc2c1CNC2.Cl
Canonical SMILES:
COc1cccc2c1CNC2.Cl
InChI:
InChI=1S/C9H11NO.ClH/c1-11-9-4-2-3-7-5-10-6-8(7)9;/h2-4,10H,5-6H2,1H3;1H
InChIKey:
YJPCQSUVCPLNGF-UHFFFAOYSA-N

Cite this record

CBID:293306 http://www.chembase.cn/molecule-293306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2,3-dihydro-1H-isoindole hydrochloride
IUPAC Traditional name
4-methoxy-2,3-dihydro-1H-isoindole hydrochloride
Synonyms
4-Methoxyisoindoline hydrochloride
CAS Number
1203682-51-2
PubChem SID
180678837
PubChem CID
71710949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71710949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.845415  LogD (pH = 7.4) -0.28831646 
Log P 1.1251507  Molar Refractivity 44.3238 cm3
Polarizability 17.324785 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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