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Molecule
(-)-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
Identifiers
CAS Registry Number
6159-55-3
SMILES
O[C@H]1CCN2Cc3ccccc3N=C12
InChI Key
YIICVSCAKJMMDJ-JTQLQIEISA-N
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
Names and Synonyms
- (-)-Vasicine Common Name
- Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (3S)- Synonym
- Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (S)- Synonym
- Vasicine Synonym
- (3S)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol Synonym
- l-Peganine Synonym
- Linarine, (-)- Synonym
- Peganine Synonym
- (-)-Peganine Synonym
- Peganine, (-)- Synonym
- l-Vasicine Synonym
- (-)-Vasicine Synonym
- (-)-Linarine Synonym
- Peganin Synonym
- (3S)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 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 |
| 35.6 Ų | chempirical lib | |
| LogP | 1.2968000000000002 | RDKit |
| 1.2968 | RDKit | |
| 1.42 | chempirical lib | |
| Molar Refractivity | 54.57080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 188.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O.
