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832747-55-4 molecular structure
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4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate

ChemBase ID: 177556
Molecular Formular: C23H27FN4O3
Molecular Mass: 426.4838832
Monoisotopic Mass: 426.20671896
SMILES and InChIs

SMILES:
C1CCn2c(C1)nc(c(c2=O)CC[N+]1(CCC(CC1)c1noc2c1ccc(c2)F)[O-])C
Canonical SMILES:
Fc1ccc2c(c1)onc2C1CC[N+](CC1)([O-])CCc1c(C)nc2n(c1=O)CCCC2
InChI:
InChI=1S/C23H27FN4O3/c1-15-18(23(29)27-10-3-2-4-21(27)25-15)9-13-28(30)11-7-16(8-12-28)22-19-6-5-17(24)14-20(19)31-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChIKey:
CQQKMRDMDXQQRT-UHFFFAOYSA-N

Cite this record

CBID:177556 http://www.chembase.cn/molecule-177556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
IUPAC Traditional name
4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
Synonyms
3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
Risperidone N-Oxide
CAS Number
832747-55-4
PubChem SID
164233466
PubChem CID
71744282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R525010 external link Add to cart
PubChem 71744282 external link
Data Source Data ID Price
TRC
R525010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71744282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5030006  LogD (pH = 7.4) 1.5032429 
Log P 1.503246  Molar Refractivity 116.5941 cm3
Polarizability 44.146194 Å3 Polar Surface Area 85.58 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
161-164°C expand Show data source
Storage Condition
-20°C Freezer 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 - R525010 external link
Risperidone (R525000) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • El-Sherif, Z., et al.: J. Pharm. Biomed. Anal., 36, 975 (2005)
  • • Sattanathan, P., et al.: J. Pharm. Biomed. Anal., 40, 598 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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