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Dipivefrin Hydrochloride
CAS: 64019-93-8 | C19H30ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64019-93-8
Molecular Formula:
C19H30ClNO5
Molecular Mass:
387.90 g/mol
Names and Synonyms:
Dipivefrin Hydrochloride
Propanoic acid, 2,2-dimethyl-, 1,1′-[4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene] ester, hydrochloride (1:1)
Propanoic acid, 2,2-dimethyl-, 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester, hydrochloride, (±)-
Propanoic acid, 2,2-dimethyl-, 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester, hydrochloride
Dipivefrin hydrochloride
Pivalephrine
Diopine
D Epifrin
Propine
Diphemin
Dipivefrine hydrochloride
Identifiers:
SMILES:
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChI:
InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H
Key Properties
Melting Point
158-159 °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
4
3
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 |
|---|
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 | 387.90 g/mol | CAS Common Chemistry |
| 387.90400000000005 g/mol | RDKit | |
| 387.18125074 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC1=CC=C(C=C1OC(=O)C(C)(C)C)C(O)CNC)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKFAUCPBMAGVRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | Dipivefrin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.85999999999999 Ų | RDKit |
| LogP | 3.264200000000003 | RDKit |
| Molar Refractivity | 102.75650000000005 | RDKit |
