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Molecule
Cinacalcet Hydrochloride
CAS: 364782-34-3 · C22H23ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 364782-34-3
- Molecular Formula
- C22H23ClF3N
- Molecular Mass
- 393.88 g/mol
Identifiers
CAS Registry Number
364782-34-3
SMILES
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChI Key
QANQWUQOEJZMLL-PKLMIRHRSA-N
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
Names and Synonyms
- Cinacalcet Hydrochloride Common Name
- 1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride (1:1), (αR)- Synonym
- 1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride, (αR)- Synonym
- AMG 073 HCl Synonym
- Cinacalcet hydrochloride Synonym
- KRN 1493 Synonym
- Sensipar Synonym
- Mimpara Synonym
- Regpara Synonym
- N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride Synonym
- [(1R)-1-(Naphthalen-1-yl)ethyl]([3-[3-(trifluoromethyl)phenyl]propyl])amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.88 g/mol | CAS Common Chemistry |
| 393.88000000000005 g/mol | RDKit | |
| 393.877 g/mol | chempirical lib | |
| 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 |
| 6.5638 | RDKit | |
| 6.56 | chempirical lib | |
| Molar Refractivity | 107.37870000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 393.147112076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 393.88 g/mol. Edit any field — others recompute live.
