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26829-43-6 molecular structure
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6-methoxy-1,2-dihydroisoquinolin-1-one

ChemBase ID: 814502
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1cc2c(cc1OC)cc[nH]c2=O
Canonical SMILES:
COc1ccc2c(c1)cc[nH]c2=O
InChI:
InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKey:
DDLJWWYULDUBGA-UHFFFAOYSA-N

Cite this record

CBID:814502 http://www.chembase.cn/molecule-814502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
6-methoxy-2H-isoquinolin-1-one
Synonyms
6-methoxyisoquinolin-1(2H)-one
CAS Number
26829-43-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36683 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36683 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.842392  H Acceptors
H Donor LogD (pH = 5.5) 1.1665584 
LogD (pH = 7.4) 1.1665571  Log P 1.1665585 
Molar Refractivity 49.899 cm3 Polarizability 18.462675 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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