propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate hydrochloride

• ChemBase ID: 138520
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: CCCOC(=O)c1cncn1C(C)c1ccccc1.Cl
• Canonical SMILES: CCCOC(=O)c1cncn1C(c1ccccc1)C.Cl
• InChI: InChI=1S/C15H18N2O2.ClH/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13;/h4-8,10-12H,3,9H2,1-2H3;1H
• InChIKey: BERTUNFDFYZKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate hydrochloride
• IUPAC Traditional name: propyl 3-(1-phenylethyl)imidazole-4-carboxylate hydrochloride
• Synonyms: R 7464; Propoxate hydrochloride; Propyl 1-(1-phenylethyl)imidazole-5-carboxylate hydrochloride; 丙帕酯 盐酸盐; 1-(1-苯乙基)咪唑-5-羧酸丙酯 盐酸盐

Database IDs

• CAS Number: 147-63-7
• MDL Number: MFCD00005290
• PubChem SID: 162232775
• PubChem CID: 197863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9888906
• LogD (pH = 7.4): 3.0218592
• Log P: 3.0223083
• Molar Refractivity: 74.1163 cm^3
• Polarizability: 28.448013 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H18N2O2 · HCl

DETAILS

Sigma Aldrich - 220825

Application
Potent fish anesthetic, about 100 times as potent as tricaine methanesulfonate (cat. no. E10521).1