Basic information
- CAS
34675-84-8- Standard SMILES
NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1- InChIKey
FHRSHSOEWXUORL-UHFFFAOYSA-N- Molecular formula
- C17H23NO4
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.16270821
Overview
Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
Names & identifiers
- Preferred name
- 3-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid
- IUPAC
- 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
- English name
- Cetraxate, hydrochloride
- Molecular formula
- C17H23NO4
- Molecular weight
- 305.37
Names & synonyms
DTXSID608604003-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid3-(4-{[4-(Aminomethyl)cyclohexane-1-carbonyl]oxy}phenyl)propanoic acidRefChem:1066754DTXCID70197133Cetraxate34675-84-8Cetraxate [INN]Cetraxato5VPA8CPF0N3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acidp-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate
Show more names
C01564NEURERDV-1006CETRAXATE HCLCetraxate (free base)Cetraxate, hydrochloridetrans-benzenepropanoicaci3-[4-[4β-(Aminomethyl)cyclohexan-1α-ylcarbonyloxy]phenyl]propionic acidtrans-4-[[[4-(Aminomethyl)cyclohexyl]carbonyl]oxy]benzenepropanoic acid
trans-4-(((4-(Aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acidCetraxate (INN)Benzenepropanoic acid, 4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)-, trans-CetraxatumCetraxatum [INN-Latin]Cetraxato [INN-Spanish]3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 89.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Melting point
- 200 · melts over a range of 200-280°
- Boiling point
- 446.09 °C · 446.09°C (rough estimate)
- Density
- 1.0817 · 1.0817 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.61 · 4.61±0.10(Predicted)
- color
- White
- FDA UNII
- 5 VPA8CPF0N · 5VPA8CPF0N
Chemistry & industry
Applications
UsesAnti-ulcerative (gastrointestinal).
Upstream & downstream products
Upstream raw materials
Suppliers6 total
北京华美互利生物化工010-56205725 · [email protected]
Sinoway Industrial co., ltd.+86-0592-5800732 +86-13806035118 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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