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Molecule
Atropine Sulfate
CAS: 55-48-1 · C17H25NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-48-1
- Molecular Formula
- C17H25NO7S
- Molecular Mass
- 387.45 g/mol
Identifiers
CAS Registry Number
55-48-1
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O
InChI Key
VJFQPODMEGSXHC-RIMUKSHENA-N
InChI
InChI=1/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16?;
Names and Synonyms
- Atropine Sulfate Common Name
- Benzeneacetic acid, α-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate (2:1) Synonym
- 1αH,5αH-Tropan-3α-ol (±)-tropate (ester), sulfate (2:1) (salt) Synonym
- Benzeneacetic acid, α-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(±)-, sulfate (2:1) (salt) Synonym
- Benzeneacetic acid, α-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate (2:1) (salt) Synonym
- Atropine sulfate Synonym
- Atropine sulphate Synonym
- Atropisol Synonym
- Atropinium sulfate Synonym
- Atropisal Synonym
- MBK Synonym
- Ichtho-Bellol Synonym
- Atropette Synonym
- Atropinsal Synonym
- Sulfatropinol Synonym
- Tropintran Synonym
- Corbella Synonym
- Davurtrop Synonym
- Eyesule Synonym
- Lio-Atropin Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-, sulfate (2:1) (salt) Synonym
- Atropisol Ophthalmic Solution Synonym
- NSC 26671 Synonym
- Atropine Minims Synonym
- Isopto Atropine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.45 g/mol | CAS Common Chemistry |
| 387.4540000000001 g/mol | RDKit | |
| 387.454 g/mol | RDKit | |
| 387.447 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O | CAS Common Chemistry |
| Boiling Point | 135 °C | CAS Common Chemistry |
| InChI | InChI=1/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16?; | CAS Common Chemistry |
| InChI Key | InChIKey=VJFQPODMEGSXHC-RIMUKSHENA-N | CAS Common Chemistry |
| Melting Point | 50.5 °C | CAS Common Chemistry |
| Name | Atropine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.37 Ų | RDKit |
| LogP | 1.2780999999999998 | RDKit |
| 1.2781 | RDKit | |
| Molar Refractivity | 94.13320000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 387.13517313999995 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 |
|---|
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 = 387.45 g/mol. Edit any field — others recompute live.
