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Molecule
Astemizole
CAS: 68844-77-9 · C28H31FN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68844-77-9
- Molecular Formula
- C28H31FN4O
- Molecular Mass
- 458.58 g/mol
Identifiers
CAS Registry Number
68844-77-9
SMILES
COc1ccc(CCN2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChI Key
GXDALQBWZGODGZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
Names and Synonyms
- Astemizole Common Name
- 1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]- Synonym
- 1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine Synonym
- Astemizole Synonym
- Hismanal Synonym
- Novo-Nastizol A Synonym
- Retolen Synonym
- Astemisan Synonym
- Histamen Synonym
- Histaminos Synonym
- Laridal Synonym
- Kelp Synonym
- Paralergin Synonym
- Histazol Synonym
- Metodik Synonym
- R 43512 Synonym
- Waruzol Synonym
- NSC 329963 Synonym
- Stemiz Synonym
- 1-(4-Fluorobenzyl)-2-(1-(4-methoxyphenethyl)piperidin-4-yl)aminobenzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.58 g/mol | CAS Common Chemistry |
| 458.58100000000024 g/mol | RDKit | |
| 458.581 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CN2C(=NC=3C=CC=CC32)NC4CCN(CCC5=CC=C(OC)C=C5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.1 °C | CAS Common Chemistry |
| Name | Astemizole | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 45.55 Ų | RDKit |
| LogP | 4.7732000000000046 | RDKit |
| 4.7732 | RDKit | |
| 4.99 | chempirical lib | |
| Molar Refractivity | 133.51369999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 458.24818983200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 458.58 g/mol. Edit any field — others recompute live.
