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868361-89-1 molecular structure
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1'-benzyl-7-methoxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one

ChemBase ID: 63640
Molecular Formular: C21H23NO3
Molecular Mass: 337.41222
Monoisotopic Mass: 337.1677936
SMILES and InChIs

SMILES:
C1(=O)c2ccc(cc2OC2(CCN(Cc3ccccc3)CC2)C1)OC
Canonical SMILES:
COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C21H23NO3/c1-24-17-7-8-18-19(23)14-21(25-20(18)13-17)9-11-22(12-10-21)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKey:
IUVRAAHOJCKZJL-UHFFFAOYSA-N

Cite this record

CBID:63640 http://www.chembase.cn/molecule-63640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1'-benzyl-7-methoxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
IUPAC Traditional name
1'-benzyl-7-methoxy-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
Synonyms
1'-Benzyl-7-methoxy-spiro[chromane-2,4'-piperidine]-4-one
CAS Number
868361-89-1
MDL Number
MFCD08311603
PubChem SID
162029379
PubChem CID
11515567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11515567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.462939  H Acceptors
H Donor LogD (pH = 5.5) 0.5361204 
LogD (pH = 7.4) 2.2705657  Log P 2.8289406 
Molar Refractivity 97.4808 cm3 Polarizability 37.970566 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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