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475110-48-6 molecular structure
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4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxybenzoic acid

ChemBase ID: 171524
Molecular Formular: C23H25FN2O5
Molecular Mass: 428.4534032
Monoisotopic Mass: 428.17475013
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(no2)C1CCN(CC1)CCCOc1c(cc(cc1)C(=O)O)OC)F
Canonical SMILES:
COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)O
InChI:
InChI=1S/C23H25FN2O5/c1-29-21-13-16(23(27)28)3-6-19(21)30-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)31-25-22/h3-6,13-15H,2,7-12H2,1H3,(H,27,28)
InChIKey:
AXUKEZOJOPXXTB-UHFFFAOYSA-N

Cite this record

CBID:171524 http://www.chembase.cn/molecule-171524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxybenzoic acid
IUPAC Traditional name
4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxybenzoic acid
Synonyms
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxybenzoic Acid
P 95-12113
Iloperidone Carboxylic Acid
CAS Number
475110-48-6
PubChem SID
164227434
PubChem CID
23786476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I267210 external link Add to cart
PubChem 23786476 external link
Data Source Data ID Price
TRC
I267210 external link Add to cart Please log in.
Data Source Data ID
PubChem 23786476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0704556  H Acceptors
H Donor LogD (pH = 5.5) 0.584011 
LogD (pH = 7.4) 0.57765836  Log P 0.5924069 
Molar Refractivity 113.4989 cm3 Polarizability 44.081 Å3
Polar Surface Area 85.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I267210 external link
A metabolite of Iloperidone (I267200).

REFERENCES

REFERENCES

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  • • Mutlib, A., et al.: Drug Metab. Dispos., 23, 951 (1995)
  • • Westerink, B., et al.: Eur. J. Pharmacol., 412, 127 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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