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Molecule
Mibefradil Dihydrochloride
CAS: 116666-63-8 · C29H40Cl2FN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116666-63-8
- Molecular Formula
- C29H40Cl2FN3O3
- Molecular Mass
- 568.56 g/mol
Identifiers
CAS Registry Number
116666-63-8
SMILES
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChI Key
MTJLQTFHJIHXIX-GDUXWEAWSA-N
InChI
InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1
Names and Synonyms
- Mibefradil Dihydrochloride Common Name
- Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, hydrochloride (1:2) Synonym
- Acetic acid, methoxy-, 2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride, (1S-cis)- Synonym
- Acetic acid, methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride Synonym
- Ro 40-5967 Synonym
- Ro 40-5967/001 Synonym
- Mibefradil dihydrochloride Synonym
- Posicor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 568.56 g/mol | CAS Common Chemistry |
| 568.5610000000003 g/mol | RDKit | |
| 568.561 g/mol | RDKit | |
| 568.555 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1(CCC2=CC(F)=CC=C2C1C(C)C)CCN(C)CCCC3=NC=4C=CC=CC4N3)COC | CAS Common Chemistry |
| InChI | InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MTJLQTFHJIHXIX-GDUXWEAWSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Mibefradil dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.45 Ų | RDKit |
| 62.93 Ų | chempirical lib | |
| LogP | 6.1145000000000085 | RDKit |
| 6.1145 | RDKit | |
| Molar Refractivity | 154.0236999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 567.24307572 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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40
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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 = 568.56 g/mol. Edit any field — others recompute live.
