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Ifenprodil Tartrate
CAS: 23210-58-4 | C25H33NO8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
23210-58-4
Molecular Formula:
C25H33NO8
Molecular Mass:
475.54 g/mol
Names and Synonyms:
Ifenprodil Tartrate
1-Piperidineethanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
1-Piperidineethanol, 4-benzyl-α-(p-hydroxyphenyl)-β-methyl-, tartrate (salt)
1-Piperidineethanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt)
1-Piperidineethanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Ifenprodil tartrate
Ifenprodil L-(+)-tartrate
Identifiers:
SMILES:
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI:
InChI=1S/C21H27NO2.C4H6O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Key Properties
Melting Point
178-180 °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 | 475.54 g/mol | CAS Common Chemistry |
| 475.5380000000002 g/mol | RDKit | |
| 475.2206170159999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1)C(O)C(N2CCC(CC=3C=CC=CC3)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27NO2.C4H6O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FFYMSFGBEJMSFP-LREBCSMRSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | Ifenprodil tartrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.76 Ų | RDKit |
| LogP | 1.6461999999999997 | RDKit |
| Molar Refractivity | 124.25680000000008 | RDKit |
