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(-)-Vasicine
CAS: 6159-55-3 | C11H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6159-55-3
Molecular Formula:
C11H12N2O
Molecular Mass:
188.23 g/mol
Names and Synonyms:
(-)-Vasicine
Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (3S)-
Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (S)-
Vasicine
(3S)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol
l-Peganine
Linarine, (-)-
Peganine
(-)-Peganine
Peganine, (-)-
l-Vasicine
(-)-Vasicine
(-)-Linarine
Peganin
(3S)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Identifiers:
SMILES:
O[C@H]1CCN2Cc3ccccc3N=C12
InChI:
InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
Key Properties
Melting Point
190-191 °C (decomp)
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 | 188.23 g/mol | CAS Common Chemistry |
| 188.094963004 g/mol | RDKit | |
| Canonical SMILES | OC1C2=NC=3C=CC=CC3CN2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIICVSCAKJMMDJ-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C (decomp) | CAS Common Chemistry |
| Name | (-)-Vasicine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 1.2968000000000002 | RDKit |
| Molar Refractivity | 54.57080000000003 | RDKit |
