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Molecule
Dipivefrin Hydrochloride
CAS: 64019-93-8 · C19H30ClNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64019-93-8
- Molecular Formula
- C19H30ClNO5
- Molecular Mass
- 387.90 g/mol
Identifiers
CAS Registry Number
64019-93-8
SMILES
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChI Key
VKFAUCPBMAGVRG-UHFFFAOYSA-N
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
Names and Synonyms
- Dipivefrin Hydrochloride Common Name
- Propanoic acid, 2,2-dimethyl-, 1,1′-[4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene] ester, hydrochloride (1:1) Synonym
- Propanoic acid, 2,2-dimethyl-, 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester, hydrochloride, (±)- Synonym
- Propanoic acid, 2,2-dimethyl-, 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester, hydrochloride Synonym
- Dipivefrin hydrochloride Synonym
- Pivalephrine Synonym
- Diopine Synonym
- D Epifrin Synonym
- Propine Synonym
- Diphemin Synonym
- Dipivefrine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.90 g/mol | CAS Common Chemistry |
| 387.90400000000005 g/mol | RDKit | |
| 387.904 g/mol | RDKit | |
| 387.901 g/mol | chempirical lib | |
| 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 |
| 84.86 Ų | RDKit | |
| LogP | 3.264200000000003 | RDKit |
| 3.2642 | RDKit | |
| Molar Refractivity | 102.75650000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 387.18125074 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 387.90 g/mol. Edit any field — others recompute live.
