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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
Names and Synonyms:
Astemizole
1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-
1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine
Astemizole
Hismanal
Novo-Nastizol A
Retolen
Astemisan
Histamen
Histaminos
Laridal
Kelp
Paralergin
Histazol
Metodik
R 43512
Waruzol
NSC 329963
Stemiz
1-(4-Fluorobenzyl)-2-(1-(4-methoxyphenethyl)piperidin-4-yl)aminobenzimidazole
Identifiers:
SMILES:
COc1ccc(CCN2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
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)
Key Properties
Melting Point
149.1 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.58 g/mol | CAS Common Chemistry |
| 458.58100000000024 g/mol | RDKit | |
| 458.24818983200004 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 |
| 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 |
| Molar Refractivity | 133.51369999999997 | RDKit |
