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Molecule
Mosapride Citrate
CAS: 112885-42-4 · C27H33ClFN3O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112885-42-4
- Molecular Formula
- C27H33ClFN3O10
- Molecular Mass
- 614.02 g/mol
Identifiers
CAS Registry Number
112885-42-4
SMILES
CCOc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
HUZTYZBFZKRPFG-UHFFFAOYSA-N
InChI
InChI=1S/C21H25ClFN3O3.C6H8O7/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Mosapride Citrate Common Name
- Benzamide, 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- AS 4370 Synonym
- Mosapride citrate Synonym
- Gasmotin Synonym
- Mosid MT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.02 g/mol | CAS Common Chemistry |
| 614.0230000000004 g/mol | RDKit | |
| 614.023 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C(NCC1OCCN(CC2=CC=C(F)C=C2)C1)C3=CC(Cl)=C(N)C=C3OCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClFN3O3.C6H8O7/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HUZTYZBFZKRPFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mosapride citrate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.43999999999997 Ų | RDKit |
| 212.44 Ų | RDKit | |
| 212.21 Ų | chempirical lib | |
| LogP | 2.4170999999999996 | RDKit |
| 2.4171 | RDKit | |
| Molar Refractivity | 149.5743999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4074 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 613.1838501560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 614.02 g/mol. Edit any field — others recompute live.
