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Rotraxate

CAT: 0013-GTR19234225-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234225-03Size:100 mg
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Description
Rotraxate (TEI-5103) is an orally active anti-ulcer agent that promotes gastric mucosal blood flow and integrity. It is a useful research tool for investigating gastroprotective mechanisms in both in vivo ulcer models and in vitro studies of mucosal defense.
CAS Number
92071-51-7
Field of Research
Pharmacology & Drug Discovery
Smiles
C (=O) (C1=CC=C (CCC (O) =O) C=C1) [C@H]2CC[C@H] (CN) CC2
Molecular Formula
C17H23NO3
Molecular Weight
289.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(4-((4-(Aminomethyl)cyclohexyl)carbonyl)phenyl)propanoic acid

Rotraxate is an aromatic ketone.

CAS Number92071-51-7
PubChem CID65829
IUPAC Name3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
Molecular FormulaC17H23NO3
Molecular Weight289.4
XLogP-0.4
Topological Polar Surface Area80.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity353
SMILES
C1CC(CCC1CN)C(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)
InChIKey
NVBZUCIQNYPGCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-((4-(Aminomethyl)cyclohexyl)carbonyl)phenyl)propanoic acid
CAS: 92071-51-7
CID: 65829
Formula: C17H23NO3
MW: 289.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.4
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass289.16779360
Monoisotopic Mass289.16779360
Topological Polar Surface Area80.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-160984Rotraxate

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