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Molecule
Pitavastatin Calcium
CAS: 147526-32-7 · C25H24CaFNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147526-32-7
- Molecular Formula
- C25H24CaFNO4
- Molecular Mass
- 461.55 g/mol
Identifiers
CAS Registry Number
147526-32-7
SMILES
O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca]
InChI Key
AMUDYCAFPCQTAZ-NRFPMOEYSA-N
InChI
InChI=1S/C25H24FNO4.Ca/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/b12-11+;/t18-,19-;/m1./s1
Names and Synonyms
- Pitavastatin Calcium Common Name
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, calcium salt (2:1), (3R,5S,6E)- Synonym
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, calcium salt (2:1), [S-[R*,S*-(E)]]- Synonym
- NK 104 Synonym
- NK 104 (acid) Synonym
- Pitavastatin hemicalcium Synonym
- (E)-(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid hemicalcium salt Synonym
- Livalo Synonym
- Pitavastatin calcium Synonym
- Pitava 1 Synonym
- Pitava Synonym
- Flovas Synonym
- Calcium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.55 g/mol | CAS Common Chemistry |
| 461.54600000000005 g/mol | RDKit | |
| 461.546 g/mol | RDKit | |
| 463.562 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(O)CC(O)C=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24FNO4.Ca/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/b12-11+;/t18-,19-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMUDYCAFPCQTAZ-NRFPMOEYSA-N | CAS Common Chemistry |
| Name | Pitavastatin calcium | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| 90.12 Ų | chempirical lib | |
| LogP | 4.137300000000003 | RDKit |
| 4.1373 | RDKit | |
| Molar Refractivity | 122.78340000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 461.131527448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 461.55 g/mol. Edit any field — others recompute live.
