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20317-40-2 molecular structure
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methyl isoquinoline-4-carboxylate

ChemBase ID: 287811
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
O=C(c1cncc2c1cccc2)OC
Canonical SMILES:
COC(=O)c1cncc2c1cccc2
InChI:
InChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChIKey:
GOMAQBGRXCIEBF-UHFFFAOYSA-N

Cite this record

CBID:287811 http://www.chembase.cn/molecule-287811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl isoquinoline-4-carboxylate
IUPAC Traditional name
methyl isoquinoline-4-carboxylate
Synonyms
Methyl isoquinoline-4-carboxylate
CAS Number
20317-40-2
MDL Number
MFCD11111833
PubChem SID
180673342
PubChem CID
11830161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7432642  LogD (pH = 7.4) 1.7484604 
Log P 1.7485272  Molar Refractivity 52.3766 cm3
Polarizability 21.374733 Å3 Polar Surface Area 39.19 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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