Basic information
- CAS
344872-06-6- Standard SMILES
NCC1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1- InChIKey
NVBZUCIQNYPGCI-UHFFFAOYSA-N- Molecular formula
- C17H23NO3
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.1677936
Overview
Rotraxate is an aromatic ketone.
Names & identifiers
- Preferred name
- 3-(4-((4-(Aminomethyl)cyclohexyl)carbonyl)phenyl)propanoic acid
- IUPAC
- 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
- English name
- Rotraxate
- Molecular formula
- C17H23NO3
- Molecular weight
- 289.37
Names & synonyms
DTXSID20869090344872-06-63-(4-((4-(Aminomethyl)cyclohexyl)carbonyl)phenyl)propanoic acid3-(4-{[4-(Aminomethyl)cyclohexyl]carbonyl}phenyl)propanoic acidRefChem:1066755DTXCID50817120Rotraxate92071-51-7Rotraxate [INN]Rotraxato3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acidKRN50N3Y2T
Show more names
Rotraxatum [Latin]Rotraxato [Spanish]traxaproneRotraxatumUNII-KRN50N3Y2Ttg51ROTRAXATE [MI]3-(p-(trans-4-Aminomethylcyclohexanecarbonyl)phenyl)propionic acid
Database identifiers
- CAS
344872-06-6、92071-51-7- PubChem CID
- 65829
- DTXSID
DTXSID20869090- ChEMBL
CHEMBL2105418- ChEBI
CHEBI:135201- UNII
- KRN50N3Y2T
- Nikkaji
- J259.900G
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Boiling point
- 488.385 · 488.385±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.148 · 1.148±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.559 · 4.559±0.10(predicted)
- FDA UNII
- 50 N3Y2T · KRN50N3Y2T
Chemistry & industry
Applications
UsesRotraxate (TEI 5103) is an orally active anti-ulcer compound. Rotraxate can increase blood flow to the gastric mucosa and promote the integrity of the gastric mucosa. Rotraxate can be used to study the protective effects of drugs on the gastric mucosa, especially in investigating how drugs can prevent or treat gastric ulcers by acting directly on the gastric mucosa[1].
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Rotraxate is an aromatic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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