2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride

• ChemBase ID: 165239
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: C1CC(CC1)(C(C(=O)OCCN(C)C)c1ccccc1)O.Cl
• Canonical SMILES: CN(CCOC(=O)C(C1(O)CCCC1)c1ccccc1)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H
• InChIKey: RHKZVMUBMXGOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride
• IUPAC Traditional name: cyclopentolate hydrochloride
• Synonyms: α-(1-Hydroxycyclopentyl)benzeneacetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride; (+/-)-Cyclopentolate Hydrochloride; 2-(Dimethylamino)ethyl 1-Hydroxy-α-phenylcyclopentaneacetate Hydrochloride; Ak-Pentolate; Alnide; Cyplegin; Mydplegic; Mydrilate; Zyklolat; β-Dimethylaminoethyl (1-Hydroxycyclopentyl)phenylacetate Hydrochloride; Cyclopentolate Hydrochloride

Database IDs

• CAS Number: 5870-29-1
• PubChem SID: 162259372
• PubChem CID: 22162

CALCULATED PROPERTIES

• Acid pKa: 14.18693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.501637
• LogD (pH = 7.4): 1.259811
• Log P: 2.3162184
• Molar Refractivity: 82.8058 cm^3
• Polarizability: 32.763153 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988430

Mydriatic.

REFERENCES

• Bhargava, K., et al.: Br. J. Pharmcol., 24, 641 (1965)
• Bolton, T., et al.: J. Physiol., 570, 5 (1965)