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1225443-54-8 molecular structure
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9-(2H3)methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one

ChemBase ID: 178383
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
C1CC(=O)c2c(C1)n(c1c2cccc1)C
Canonical SMILES:
Cn1c2ccccc2c2c1CCCC2=O
InChI:
InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
InChIKey:
HHJUJCWZKJMCLC-UHFFFAOYSA-N

Cite this record

CBID:178383 http://www.chembase.cn/molecule-178383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-(2H3)methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
IUPAC Traditional name
9-(2H3)methyl-2,3-dihydro-1H-carbazol-4-one
Synonyms
1,2,3,9-Tetrahydro-9-(methyl-d3)-4H-carbazol-4-one
CAS Number
1225443-54-8
PubChem SID
164234293
PubChem CID
59319621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293922 external link Add to cart
PubChem 59319621 external link
Data Source Data ID Price
TRC
T293922 external link Add to cart Please log in.
Data Source Data ID
PubChem 59319621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.142668  H Acceptors
H Donor LogD (pH = 5.5) 2.3676565 
LogD (pH = 7.4) 2.3676565  Log P 2.3676565 
Molar Refractivity 60.3414 cm3 Polarizability 24.11666 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T293922 external link
1,2,3,9-Tetrahydro-9-(methyl-d3)-4H-carbazol-4-one is used in the preparation of 5-HT3 modulators useful in the treatment and prevention of 5-HT3 receptor-mediated diseases.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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