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162254586 molecular structure
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3-(3-aminopropyl)benzoic acid hydrochloride

ChemBase ID: 160451
Molecular Formular: C10H14ClNO2
Molecular Mass: 215.67666
Monoisotopic Mass: 215.07130637
SMILES and InChIs

SMILES:
c1(cccc(c1)CCCN)C(=O)O.Cl
Canonical SMILES:
NCCCc1cccc(c1)C(=O)O.Cl
InChI:
InChI=1S/C10H13NO2.ClH/c11-6-2-4-8-3-1-5-9(7-8)10(12)13;/h1,3,5,7H,2,4,6,11H2,(H,12,13);1H
InChIKey:
MLHQSMUQVWLINA-UHFFFAOYSA-N

Cite this record

CBID:160451 http://www.chembase.cn/molecule-160451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-aminopropyl)benzoic acid hydrochloride
IUPAC Traditional name
3-(3-aminopropyl)benzoic acid hydrochloride
Synonyms
3-(3-Aminopropyl)benzoic Acid Hydrochloride
PubChem SID
162254586
PubChem CID
71313347

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A628245 external link Add to cart
PubChem 71313347 external link
Data Source Data ID Price
TRC
A628245 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0701284  H Acceptors
H Donor LogD (pH = 5.5) -0.7858045 
LogD (pH = 7.4) -0.77377003  Log P -0.7734668 
Molar Refractivity 51.1436 cm3 Polarizability 19.622568 Å3
Polar Surface Area 63.32 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 - A628245 external link
An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

REFERENCES

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  • • Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
  • • Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
  • • Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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