3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid hydrochloride

• ChemBase ID: 163875
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 27724-96-5
• PubChem SID: 162258010
• PubChem CID: 34001

CALCULATED PROPERTIES

• Acid pKa: 3.4965405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33160368
• LogD (pH = 7.4): 0.33450258
• Log P: 0.33480814
• Molar Refractivity: 82.359 cm^3
• Polarizability: 32.644836 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 227-229°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C281400

An antiulcerative.

REFERENCES

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