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154825-95-3 molecular structure
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methyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-(2H3)methyl(2H3)propanoate

ChemBase ID: 165701
Molecular Formular: C33H37NO3
Molecular Mass: 495.65178
Monoisotopic Mass: 495.27734405
SMILES and InChIs

SMILES:
C(#Cc1ccc(cc1)C(C(=O)OC)(C)C)CCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
Canonical SMILES:
COC(=O)C(c1ccc(cc1)C#CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)(C)C
InChI:
InChI=1S/C33H37NO3/c1-32(2,31(35)37-3)27-19-17-26(18-20-27)12-10-11-23-34-24-21-30(22-25-34)33(36,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-9,13-20,30,36H,11,21-25H2,1-3H3
InChIKey:
DKWKEPIGDFDPRT-UHFFFAOYSA-N

Cite this record

CBID:165701 http://www.chembase.cn/molecule-165701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-(2H3)methyl(2H3)propanoate
IUPAC Traditional name
methyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-(2H3)methyl(2H3)propanoate
Synonyms
4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-butyn-1-yl]-α,α-dimethyl-benzeneacetic Acid Methyl Ester
1-Dehydroxy-1-dehyro-fexofenadine-d6 Methyl Ester
CAS Number
154825-95-3
PubChem SID
162259834
PubChem CID
71315348

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D230537 external link Add to cart
PubChem 71315348 external link
Data Source Data ID Price
TRC
D230537 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.2190695  H Acceptors
H Donor LogD (pH = 5.5) 3.7305012 
LogD (pH = 7.4) 5.4758687  Log P 6.6322136 
Molar Refractivity 147.6681 cm3 Polarizability 58.24718 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230537 external link
A labelled intermediate of Fexofenadine (F322470).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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