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19597-83-8 molecular structure
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N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide

ChemBase ID: 162835
Molecular Formular: C15H20BrNO2
Molecular Mass: 326.2288
Monoisotopic Mass: 325.06774089
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)CC[C@H]2CCNC(=O)CC)OC)Br
Canonical SMILES:
CCC(=O)NCC[C@@H]1CCc2c1cc(OC)c(c2)Br
InChI:
InChI=1S/C15H20BrNO2/c1-3-15(18)17-7-6-10-4-5-11-8-13(16)14(19-2)9-12(10)11/h8-10H,3-7H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKey:
ABLCLDGSSBMYHP-JTQLQIEISA-N

Cite this record

CBID:162835 http://www.chembase.cn/molecule-162835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
IUPAC Traditional name
N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
Synonyms
N-[2-[(1S)-5-Bromo-2,3-dihydro-6-methoxy-1H-inden-1-yl]ethyl]propanamide
(S)-N-[2-(5-Bromo-2,3-dihydro-6-methoxy-1H-inden-1-yl)ethyl]propanamide
CAS Number
19597-83-8
PubChem SID
162256970
PubChem CID
11012817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B683510 external link Add to cart
PubChem 11012817 external link
Data Source Data ID Price
TRC
B683510 external link Add to cart Please log in.
Data Source Data ID
PubChem 11012817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.902045  H Acceptors
H Donor LogD (pH = 5.5) 3.299422 
LogD (pH = 7.4) 3.2994225  Log P 3.2994225 
Molar Refractivity 79.8317 cm3 Polarizability 30.748764 Å3
Polar Surface Area 38.33 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B683510 external link
Intermediate in the production of Ramelteon.

REFERENCES

REFERENCES

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  • • Uchikawa, O., et al.: J. Med. Chem., 45, 4222 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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