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27724-96-5 molecular structure
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3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid hydrochloride

ChemBase ID: 163875
Molecular Formular: C17H24ClNO4
Molecular Mass: 341.82976
Monoisotopic Mass: 341.13938593
SMILES and InChIs

SMILES:
C1CC(CCC1C(=O)Oc1ccc(cc1)CCC(=O)O)CN.Cl
Canonical SMILES:
NCC1CCC(CC1)C(=O)Oc1ccc(cc1)CCC(=O)O.Cl
InChI:
InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20;/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20);1H
InChIKey:
USROQQUKEBHOFF-UHFFFAOYSA-N

Cite this record

CBID:163875 http://www.chembase.cn/molecule-163875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid hydrochloride
IUPAC Traditional name
cetraxate hydrochloride
Synonyms
4-[[[trans-4-(Aminomethyl)cyclohexyl]carbonyl]oxy]benzenepropanoic Acid Hydrochloride
4-(2-Carboxyethyl)phenyl trans-4-aminomethylcyclohexanecarboxylate Hydrochloride
DV-1006
Neurer
Cetraxate, Hydrochloride
CAS Number
27724-96-5
PubChem SID
162258010
PubChem CID
34001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C281400 external link Add to cart
PubChem 34001 external link
Data Source Data ID Price
TRC
C281400 external link Add to cart Please log in.
Data Source Data ID
PubChem 34001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4965405  H Acceptors
H Donor LogD (pH = 5.5) 0.33160368 
LogD (pH = 7.4) 0.33450258  Log P 0.33480814 
Molar Refractivity 82.359 cm3 Polarizability 32.644836 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
227-229°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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  • • Suzuki, Y., et al.: Japan. J. Pharmacol., 29, 829 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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