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Cinacalcet Hydrochloride
CAS: 364782-34-3 | C22H23ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
364782-34-3
Molecular Formula:
C22H23ClF3N
Molecular Mass:
393.88 g/mol
Names and Synonyms:
Cinacalcet Hydrochloride
1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride (1:1), (αR)-
1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride, (αR)-
AMG 073 HCl
Cinacalcet hydrochloride
KRN 1493
Sensipar
Mimpara
Regpara
N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride
[(1R)-1-(Naphthalen-1-yl)ethyl]([3-[3-(trifluoromethyl)phenyl]propyl])amine hydrochloride
Identifiers:
SMILES:
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChI:
InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1
Key Properties
Melting Point
180-184 °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 | 393.88 g/mol | CAS Common Chemistry |
| 393.88000000000005 g/mol | RDKit | |
| 393.147112076 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C=1C=CC=C(C1)CCCNC(C2=CC=CC=3C=CC=CC32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QANQWUQOEJZMLL-PKLMIRHRSA-N | CAS Common Chemistry |
| Melting Point | 180-184 °C | CAS Common Chemistry |
| Name | Cinacalcet hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 6.563800000000006 | RDKit |
| Molar Refractivity | 107.37870000000002 | RDKit |
