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Molecule
Mizolastine
CAS: 108612-45-9 · C24H25FN6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108612-45-9
- Molecular Formula
- C24H25FN6O
- Molecular Mass
- 432.50 g/mol
Identifiers
CAS Registry Number
108612-45-9
SMILES
CN(c1nccc(O)n1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChI Key
PVLJETXTTWAYEW-UHFFFAOYSA-N
InChI
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
Names and Synonyms
- Mizolastine Synonym
- 4(3H)-Pyrimidinone, 2-[[1-[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]-4-piperidinyl]methylamino]- Synonym
- 4(1H)-Pyrimidinone, 2-[[1-[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]-4-piperidinyl]methylamino]- Synonym
- 2-[[1-[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]-4-piperidinyl]methylamino]-4(3H)-pyrimidinone Synonym
- Mizolastine Synonym
- MKC 431 Synonym
- SL 850324 Synonym
- Zolistan Synonym
- Mistamine Synonym
- Mizollen Synonym
- 2-[[1-[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.50 g/mol | CAS Common Chemistry |
| 432.5030000000002 g/mol | RDKit | |
| 432.503 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN=C(N1)N(C)C2CCN(C3=NC=4C=CC=CC4N3CC5=CC=C(F)C=C5)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) | CAS Common Chemistry |
| InChI Key | InChIKey=PVLJETXTTWAYEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mizolastine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 70.31 Ų | RDKit |
| 66.34 Ų | chempirical lib | |
| LogP | 3.8245000000000022 | RDKit |
| 3.8245 | RDKit | |
| Molar Refractivity | 122.56980000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 432.20738764000004 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.
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MW = 432.50 g/mol. Edit any field — others recompute live.
