Back to Search
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
Loading 3D structure...
Basic Information
CAS Registry Number:
5934-50-9
Molecular Formula:
C17H24ClNO3
Molecular Mass:
325.84 g/mol
Names and Synonyms:
Benzeneacetic Acid, Α-(Hydroxymethyl)-, (3-Endo)-8-Methyl-8-Azabicyclo[3.2.1]Oct-3-Yl Ester, Hydrochloride (1:1), (Αs)-
Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)-
1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), hydrochloride
Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, [3(S)-endo]-
Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, (αS)-
Hyoscyamine hydrochloride
NSC 61808
Identifiers:
SMILES:
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 325.84 g/mol | CAS Common Chemistry |
| 325.83600000000007 g/mol | RDKit | |
| 325.144471308 g/mol | RDKit | |
| 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 |
| LogP | 2.352700000000001 | RDKit |
| Molar Refractivity | 87.20380000000004 | RDKit |
