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859164-46-8 molecular structure
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1,2-dihydrospiro[indole-3,4'-oxane]

ChemBase ID: 801166
Molecular Formular: C12H15NO
Molecular Mass: 189.2536
Monoisotopic Mass: 189.11536411
SMILES and InChIs

SMILES:
C1C2(c3ccccc3N1)CCOCC2
Canonical SMILES:
O1CCC2(CC1)CNc1c2cccc1
InChI:
InChI=1S/C12H15NO/c1-2-4-11-10(3-1)12(9-13-11)5-7-14-8-6-12/h1-4,13H,5-9H2
InChIKey:
YIERQJCKUDMMMK-UHFFFAOYSA-N

Cite this record

CBID:801166 http://www.chembase.cn/molecule-801166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihydrospiro[indole-3,4'-oxane]
IUPAC Traditional name
1,2-dihydrospiro[indole-3,4'-oxane]
Synonyms
1,2,2',3',5',6'-HEXAHYDRO-SPIRO[3H-INDOLE-3,4'-PYRANE]
CAS Number
859164-46-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17487 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17487 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3737361  LogD (pH = 7.4) 1.4059433 
Log P 1.4063698  Molar Refractivity 57.9804 cm3
Polarizability 21.673794 Å3 Polar Surface Area 21.26 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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