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Molecule
(-)-Cromakalim
CAS: 94535-50-9 · C16H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94535-50-9
- Molecular Formula
- C16H18N2O3
- Molecular Mass
- 286.33 g/mol
Identifiers
CAS Registry Number
94535-50-9
SMILES
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChI Key
TVZCRIROJQEVOT-CABCVRRESA-N
InChI
InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
Names and Synonyms
- (-)-Cromakalim Synonym
- 2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, (3S,4R)- Synonym
- 2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, (3S-trans)- Synonym
- (3S,4R)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2H-1-benzopyran-6-carbonitrile Synonym
- (-)-Cromakalim Synonym
- BRL 38227 Synonym
- Lemakalim Synonym
- (3S,4R)-(-)-Cromakalim Synonym
- Levcromakalim Synonym
- Levkromakalim Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.33099999999996 g/mol | RDKit | |
| 286.331 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2OC(C)(C)C(O)C(C2=C1)N3C(=O)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TVZCRIROJQEVOT-CABCVRRESA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C | CAS Common Chemistry |
| Name | (-)-Cromakalim | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.56 Ų | RDKit |
| LogP | 1.7536799999999997 | RDKit |
| 1.7537 | RDKit | |
| Molar Refractivity | 75.55880000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 286.13174243599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 286.33 g/mol. Edit any field — others recompute live.
