Back to Search
Molecule
Mitiglinide Calcium
CAS: 145525-41-3 · C19H25CaNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145525-41-3
- Molecular Formula
- C19H25CaNO3
- Molecular Mass
- 355.49 g/mol
Identifiers
CAS Registry Number
145525-41-3
SMILES
O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[Ca]
InChI Key
KWKIVJHIPMALGE-VNMUXGFYSA-N
InChI
InChI=1S/C19H25NO3.Ca/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/t15-,16+,17-;/m0./s1
Names and Synonyms
- Mitiglinide Calcium Synonym
- 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt (2:1), (αS,3aR,7aS)- Synonym
- 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, [2(S)-cis]- Synonym
- 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, (αS,3aR,7aS)- Synonym
- KAD 1229 Synonym
- S 21403 Synonym
- (S)-2-Benzyl-4-oxo-4-(cis-perhydroisoindol-2-yl)butyric acid calcium salt Synonym
- Glufast Synonym
- Mitiglinide calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.49 g/mol | CAS Common Chemistry |
| 355.491 g/mol | RDKit | |
| 357.507 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(CC=1C=CC=CC1)CC(=O)N2CC3CCCCC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25NO3.Ca/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/t15-,16+,17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWKIVJHIPMALGE-VNMUXGFYSA-N | CAS Common Chemistry |
| Melting Point | 175-183 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Mitiglinide calcium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 2.5878000000000005 | RDKit |
| 2.5878 | RDKit | |
| Molar Refractivity | 93.67080000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 355.14603464000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 355.49 g/mol. Edit any field — others recompute live.
