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106266-11-9 molecular structure
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3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

ChemBase ID: 166279
Molecular Formular: C23H28N4O3
Molecular Mass: 408.49342
Monoisotopic Mass: 408.21614078
SMILES and InChIs

SMILES:
C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)O)C
Canonical SMILES:
Oc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
InChI:
InChI=1S/C23H28N4O3/c1-15-18(23(29)27-10-3-2-4-21(27)24-15)9-13-26-11-7-16(8-12-26)22-19-6-5-17(28)14-20(19)30-25-22/h5-6,14,16,28H,2-4,7-13H2,1H3
InChIKey:
KMZACMPMNDRKFH-UHFFFAOYSA-N

Cite this record

CBID:166279 http://www.chembase.cn/molecule-166279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
IUPAC Traditional name
3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
Synonyms
6,7,8,9-Tetrahydro-3-[2-[4-(6-hydroxy-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
6-Desfluoro-6-hydroxy Risperidone
CAS Number
106266-11-9
PubChem SID
162260412
PubChem CID
21275422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289970 external link Add to cart
PubChem 21275422 external link
Data Source Data ID Price
TRC
D289970 external link Add to cart Please log in.
Data Source Data ID
PubChem 21275422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.188534  H Acceptors
H Donor LogD (pH = 5.5) -0.88103634 
LogD (pH = 7.4) 0.7960254  Log P 1.6733178 
Molar Refractivity 116.3137 cm3 Polarizability 44.85246 Å3
Polar Surface Area 82.17 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
Apperance
Light Yellow Solid expand Show data source
Melting Point
247-250°C expand Show data source
Storage Condition
-20°C Freezer 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 - D289970 external link
A Risperidone derivative. An impurity of Risperidone (R525000).

REFERENCES

REFERENCES

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  • • Novick, W.J., et al.: J. Med. Chem., 25, 36 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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