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Cyclopentolate Hydrochloride
CAS: 5870-29-1 | C17H26ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5870-29-1
Molecular Formula:
C17H26ClNO3
Molecular Mass:
327.85 g/mol
Names and Synonyms:
Cyclopentolate Hydrochloride
Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride
Cyclopentaneacetic acid, 1-hydroxy-α-phenyl-, 2-(dimethylamino)ethyl ester hydrochloride
Cyclopentolate hydrochloride
β-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride
2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetate hydrochloride
(±)-Cyclopentolate-hydrochloride
Zyklolat
Mydplegic
Ak-Pentolate
Mydrilate
Alnide
Cyplegin
Cyclate
Cyclogik
Identifiers:
SMILES:
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.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
Key Properties
Melting Point
137-141 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.85 g/mol | CAS Common Chemistry |
| 327.85200000000015 g/mol | RDKit | |
| 327.160121372 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(C)C)C(C=1C=CC=CC1)C2(O)CCCC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RHKZVMUBMXGOLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-141 °C | CAS Common Chemistry |
| Name | Cyclopentolate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| LogP | 2.601900000000001 | RDKit |
| Molar Refractivity | 89.36180000000004 | RDKit |
