Back to Search
Molecule
(±)-Homatropine
CAS: 87-00-3 · C16H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-00-3
- Molecular Formula
- C16H21NO3
- Molecular Mass
- 275.35 g/mol
Identifiers
CAS Registry Number
87-00-3
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
InChI Key
ZTVIKZXZYLEVOL-MCOXGKPRNA-N
InChI
InChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?
Names and Synonyms
- (±)-Homatropine Common Name
- Benzeneacetic acid, α-hydroxy-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester Synonym
- 1αH,5αH-Tropan-3α-ol, (±)-mandelate (ester) Synonym
- Benzeneacetic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-(±)- Synonym
- Homatropin Synonym
- Homatropine Synonym
- (±)-Mandelyltropine Synonym
- Tropine (±)-mandelate (ester) Synonym
- (±)-Mandelic acid 1αH,5αH-tropan-3α-yl ester Synonym
- Homoatropine Synonym
- (±)-Homatropine Synonym
- Benzeneacetic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo- Synonym
- Mandelyltropeine Synonym
- Tropine mandelate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.35 g/mol | CAS Common Chemistry |
| 275.34800000000007 g/mol | RDKit | |
| 275.348 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C(O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? | CAS Common Chemistry |
| InChI Key | InChIKey=ZTVIKZXZYLEVOL-MCOXGKPRNA-N | CAS Common Chemistry |
| Melting Point | 99.5 °C | CAS Common Chemistry |
| Name | (±)-Homatropine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.8883999999999996 | RDKit |
| 1.8884 | RDKit | |
| Molar Refractivity | 75.08880000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 275.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 275.35 g/mol. Edit any field — others recompute live.
