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(-)-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
Names and Synonyms:
(-)-Cromakalim
2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, (3S,4R)-
2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, (3S-trans)-
(3S,4R)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2H-1-benzopyran-6-carbonitrile
(-)-Cromakalim
BRL 38227
Lemakalim
(3S,4R)-(-)-Cromakalim
Levcromakalim
Levkromakalim
Identifiers:
SMILES:
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O
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
Key Properties
Melting Point
242-244 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.33099999999996 g/mol | RDKit | |
| 286.13174243599997 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 |
| Molar Refractivity | 75.55880000000003 | RDKit |
