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Molecule
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
Identifiers
CAS Registry Number
5870-29-1
SMILES
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl
InChI Key
RHKZVMUBMXGOLL-UHFFFAOYSA-N
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
Names and Synonyms
- Cyclopentolate Hydrochloride Common Name
- Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride Synonym
- Cyclopentaneacetic acid, 1-hydroxy-α-phenyl-, 2-(dimethylamino)ethyl ester hydrochloride Synonym
- Cyclopentolate hydrochloride Synonym
- β-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride Synonym
- 2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetate hydrochloride Synonym
- (±)-Cyclopentolate-hydrochloride Synonym
- Zyklolat Synonym
- Mydplegic Synonym
- Ak-Pentolate Synonym
- Mydrilate Synonym
- Alnide Synonym
- Cyplegin Synonym
- Cyclate Synonym
- Cyclogik Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.85 g/mol | CAS Common Chemistry |
| 327.85200000000015 g/mol | RDKit | |
| 327.852 g/mol | RDKit | |
| 327.849 g/mol | chempirical lib | |
| 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 |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 2.601900000000001 | RDKit |
| 2.6019 | RDKit | |
| Molar Refractivity | 89.36180000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 327.160121372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 327.85 g/mol. Edit any field — others recompute live.
