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21902-38-5 molecular structure
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1,3-dichloro-6-methylisoquinoline

ChemBase ID: 291415
Molecular Formular: C10H7Cl2N
Molecular Mass: 212.07528
Monoisotopic Mass: 210.99555459
SMILES and InChIs

SMILES:
Cc1cc2c(c(Cl)nc(Cl)c2)cc1
Canonical SMILES:
Cc1ccc2c(c1)cc(nc2Cl)Cl
InChI:
InChI=1S/C10H7Cl2N/c1-6-2-3-8-7(4-6)5-9(11)13-10(8)12/h2-5H,1H3
InChIKey:
IQQBGIAYCYYEFH-UHFFFAOYSA-N

Cite this record

CBID:291415 http://www.chembase.cn/molecule-291415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-6-methylisoquinoline
IUPAC Traditional name
1,3-dichloro-6-methylisoquinoline
Synonyms
1,3-Dichloro-6-methylisoquinoline
CAS Number
21902-38-5
MDL Number
MFCD11112095
PubChem SID
180676946
PubChem CID
46739351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231302 Please log in.
Data Source Data ID
PubChem 46739351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9069152  LogD (pH = 7.4) 3.9069152 
Log P 3.9069152  Molar Refractivity 57.1247 cm3
Polarizability 22.559578 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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