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475203-77-1 molecular structure
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4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butanoic acid

ChemBase ID: 172565
Molecular Formular: C16H25NO3
Molecular Mass: 279.3746
Monoisotopic Mass: 279.18344367
SMILES and InChIs

SMILES:
c1cc(ccc1CC(N(CCCC(=O)O)CC)C)OC
Canonical SMILES:
CCN(C(Cc1ccc(cc1)OC)C)CCCC(=O)O
InChI:
InChI=1S/C16H25NO3/c1-4-17(11-5-6-16(18)19)13(2)12-14-7-9-15(20-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKey:
UZUWRVLVHOYTNN-UHFFFAOYSA-N

Cite this record

CBID:172565 http://www.chembase.cn/molecule-172565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butanoic acid
IUPAC Traditional name
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butanoic acid
Synonyms
4-[Ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butanoic Acid
Mebeverine Acid
CAS Number
475203-77-1
PubChem SID
164228475
PubChem CID
20556914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M202500 external link Add to cart
PubChem 20556914 external link
Data Source Data ID Price
TRC
M202500 external link Add to cart Please log in.
Data Source Data ID
PubChem 20556914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4463205  H Acceptors
H Donor LogD (pH = 5.5) 0.061772756 
LogD (pH = 7.4) 0.09132561  Log P 0.09094376 
Molar Refractivity 80.5253 cm3 Polarizability 31.376356 Å3
Polar Surface Area 49.77 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
Off-White Solid expand Show data source
Melting Point
83-87°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 - M202500 external link
A metabolite of Mebeverine (M202490), an antispasmodic. Mebeverine acid appears to be a valuable marker of oral exposure to Mebeverine.

REFERENCES

REFERENCES

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  • • Greenwood, B., et al.: Eur. J. Pharmacol., 211, 143 (1992)
  • • van Outryve, M., et al.: J. Clin. Pharm. Ther., 20, 277 (1992)
  • • Kraemer, T., et al.: Drug Metab. Disp., 28, 339 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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