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(±)-Atropine
CAS: 51-55-8 | C17H23NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51-55-8
Molecular Formula:
C17H23NO3
Molecular Mass:
289.38 g/mol
Names and Synonyms:
(±)-Atropine
Benzeneacetic acid, α-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
1αH,5αH-Tropan-3α-ol (±)-tropate (ester)
Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl α-(hydroxymethyl)benzeneacetate
dl-Hyoscyamine
Atropine
dl-Tropyl tropate
Tropine (±)-tropate
Atropin
(±)-Hyoscyamine
(±)-Atropine
DL-Hyoscyamine
Tropine tropate
Atropinum sulphuricum
Identifiers:
SMILES:
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChI:
InChI=1/C17H23NO3/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/t13-,14+,15+,16?
Key Properties
Melting Point
118.5 °C
CAS Common Chemistry
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 | 289.38 g/mol | CAS Common Chemistry |
| 289.37500000000006 g/mol | RDKit | |
| 289.167793596 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1/C17H23NO3/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/t13-,14+,15+,16? | CAS Common Chemistry |
| InChI Key | InChIKey=RKUNBYITZUJHSG-SPUOUPEWNA-N | CAS Common Chemistry |
| Melting Point | 118.5 °C | CAS Common Chemistry |
| Name | (±)-Atropine | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 1.9308999999999996 | RDKit |
| Molar Refractivity | 79.95580000000005 | RDKit |
