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Molecule
Rupatadine Fumarate
CAS: 182349-12-8 · C30H30ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 182349-12-8
- Molecular Formula
- C30H30ClN3O4
- Molecular Mass
- 532.04 g/mol
Identifiers
CAS Registry Number
182349-12-8
SMILES
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.O=C(O)/C=C/C(=O)O
InChI Key
JYBLCDXVHQWMSU-WLHGVMLRSA-N
InChI
InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Names and Synonyms
- Rupatadine Fumarate Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2E)-2-butenedioate (1:1) Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (E)-2-butenedioate (1:1) Synonym
- Rupatadine fumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.04 g/mol | CAS Common Chemistry |
| 532.0400000000004 g/mol | RDKit | |
| 532.037 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCN(CC=5C=NC=C(C5)C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=JYBLCDXVHQWMSU-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 194-201 °C | CAS Common Chemistry |
| Name | Rupatadine fumarate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 103.62000000000002 Ų | RDKit |
| 103.62 Ų | RDKit | |
| 102.33 Ų | chempirical lib | |
| LogP | 5.346720000000005 | RDKit |
| 5.3467 | RDKit | |
| 4.88 | chempirical lib | |
| Molar Refractivity | 147.0155999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 531.1924841199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 532.04 g/mol. Edit any field — others recompute live.
