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1033201-77-2 molecular structure
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3-chloro-7-methylisoquinoline

ChemBase ID: 291441
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
Cc1cc2c(cc1)cc(Cl)nc2
Canonical SMILES:
Cc1ccc2c(c1)cnc(c2)Cl
InChI:
InChI=1S/C10H8ClN/c1-7-2-3-8-5-10(11)12-6-9(8)4-7/h2-6H,1H3
InChIKey:
OZGPSMOHOBPNJI-UHFFFAOYSA-N

Cite this record

CBID:291441 http://www.chembase.cn/molecule-291441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-7-methylisoquinoline
IUPAC Traditional name
3-chloro-7-methylisoquinoline
Synonyms
3-Chloro-7-methylisoquinoline
CAS Number
1033201-77-2
MDL Number
MFCD10699649
PubChem SID
180676972
PubChem CID
21061717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231288 Please log in.
Data Source Data ID
PubChem 21061717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.082661  LogD (pH = 7.4) 3.0826929 
Log P 3.0826933  Molar Refractivity 51.2586 cm3
Polarizability 20.653378 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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