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479035-75-1 molecular structure
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2-(3-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid

ChemBase ID: 168954
Molecular Formular: C32H39NO4
Molecular Mass: 501.65636
Monoisotopic Mass: 501.28790873
SMILES and InChIs

SMILES:
c1(cccc(c1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(C)(C)C(=O)O
Canonical SMILES:
OC(=O)C(c1cccc(c1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C
InChI:
InChI=1S/C32H39NO4/c1-31(2,30(35)36)28-16-9-11-24(23-28)29(34)17-10-20-33-21-18-27(19-22-33)32(37,25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-9,11-16,23,27,29,34,37H,10,17-22H2,1-2H3,(H,35,36)
InChIKey:
RYHUKJMCYGRCSM-UHFFFAOYSA-N

Cite this record

CBID:168954 http://www.chembase.cn/molecule-168954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
IUPAC Traditional name
2-(3-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
Synonyms
3-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic Acid
meta-Fexofenadine
CAS Number
479035-75-1
PubChem SID
162263086
PubChem CID
70925805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F322480 external link Add to cart
PubChem 70925805 external link
Data Source Data ID Price
TRC
F322480 external link Add to cart Please log in.
Data Source Data ID
PubChem 70925805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1087823  H Acceptors
H Donor LogD (pH = 5.5) 2.928468 
LogD (pH = 7.4) 2.9338036  Log P 2.9388666 
Molar Refractivity 147.9846 cm3 Polarizability 57.84285 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

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 - F322480 external link
A meta-isomeric impurity of Fexofenadine (F322470).

REFERENCES

REFERENCES

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  • • Radhakrishna, T. et al.: J. Pharmac. Biomed. Anal., 29, 681 (2002)
  • • B'Hymer, C.: J. Anal. Chem., 63, 376 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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