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Molecule
Benzeneacetic Acid, Α-(Hydroxymethyl)-, (3-Endo)-8-Methyl-8-Azabicyclo[3.2.1]Oct-3-Yl Ester, Hydrochloride (1:1), (Αs)-
CAS: 5934-50-9 · C17H24ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5934-50-9
- Molecular Formula
- C17H24ClNO3
- Molecular Mass
- 325.84 g/mol
Identifiers
CAS Registry Number
5934-50-9
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.Cl
InChI Key
OJIPQOWZZMSBGY-PGQIENJJSA-N
InChI
InChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16-;/m1./s1
Names and Synonyms
- Benzeneacetic Acid, Α-(Hydroxymethyl)-, (3-Endo)-8-Methyl-8-Azabicyclo[3.2.1]Oct-3-Yl Ester, Hydrochloride (1:1), (Αs)- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)- Synonym
- 1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), hydrochloride Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, [3(S)-endo]- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, (αS)- Synonym
- Hyoscyamine hydrochloride Synonym
- NSC 61808 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.84 g/mol | CAS Common Chemistry |
| 325.83600000000007 g/mol | RDKit | |
| 325.836 g/mol | RDKit | |
| 325.833 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OJIPQOWZZMSBGY-PGQIENJJSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 2.352700000000001 | RDKit |
| 2.3527 | RDKit | |
| Molar Refractivity | 87.20380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 325.144471308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 325.84 g/mol. Edit any field — others recompute live.
