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Molecule
Hyoscyamine Sulfate
CAS: 620-61-1 · C17H25NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-61-1
- Molecular Formula
- C17H25NO7S
- Molecular Mass
- 387.45 g/mol
Identifiers
CAS Registry Number
620-61-1
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O=S(=O)(O)O
InChI Key
VJFQPODMEGSXHC-PGQIENJJSA-N
InChI
InChI=1S/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-;/m1./s1
Names and Synonyms
- Hyoscyamine Sulfate Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-, 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, [3(S)-endo]-, sulfate (2:1) (salt) Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-, sulfate (2:1) (salt) Synonym
- Hyoscyamine sulfate (2:1) (salt) Synonym
- Hyoscyamine sulfate Synonym
- Levsinex Synonym
- Levsin sulfate Synonym
- Egazil Synonym
- Hyoscyamine sulfate (2:1) Synonym
- Levsin Synonym
- NuLev 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 |
| InChI | InChI=1S/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-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJFQPODMEGSXHC-PGQIENJJSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | Hyoscyamine 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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| 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 = 387.45 g/mol. Edit any field — others recompute live.
