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1027600-42-5 molecular structure
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4-[2-(dipropylamino)ethyl]-1-(hydroxymethyl)-2,3-dihydro-1H-indol-2-one

ChemBase ID: 170851
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
c1cc(c2c(c1)N(C(=O)C2)CO)CCN(CCC)CCC
Canonical SMILES:
CCCN(CCc1cccc2c1CC(=O)N2CO)CCC
InChI:
InChI=1S/C17H26N2O2/c1-3-9-18(10-4-2)11-8-14-6-5-7-16-15(14)12-17(21)19(16)13-20/h5-7,20H,3-4,8-13H2,1-2H3
InChIKey:
GEIDKKVKHLHETQ-UHFFFAOYSA-N

Cite this record

CBID:170851 http://www.chembase.cn/molecule-170851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(dipropylamino)ethyl]-1-(hydroxymethyl)-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
4-[2-(dipropylamino)ethyl]-1-(hydroxymethyl)-3H-indol-2-one
Synonyms
4-[2-(Dipropylamino)ethyl]-1,3-dihydro-1-(hydroxymethyl)-2H-indol-2-one
N-Hydroxymethyl Ropinirole
CAS Number
1027600-42-5
PubChem SID
164226761
PubChem CID
11778989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H947900 external link Add to cart
PubChem 11778989 external link
Data Source Data ID Price
TRC
H947900 external link Add to cart Please log in.
Data Source Data ID
PubChem 11778989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.256537  H Acceptors
H Donor LogD (pH = 5.5) -1.1269857 
LogD (pH = 7.4) -0.33782187  Log P 2.3448339 
Molar Refractivity 85.6455 cm3 Polarizability 33.114773 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
103-105°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947900 external link
Ropinirole (R641000) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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