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Lycoperodine-1
CAS: 42438-90-4 | C12H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42438-90-4
Molecular Formula:
C12H12N2O2
Molecular Mass:
216.24 g/mol
Names and Synonyms:
Lycoperodine-1
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (3S)-
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (S)-
(3S)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
(-)-(3S)-1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid
L-3-Carboxy-1,2,3,4-tetrahydro-β-carboline
L-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
(S)-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
(S)-(-)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Lycoperodine-1
(S)-2,3,4,9-Tetrahydro-β-carboline-3-carboxylic acid
TNCA
(3S)-1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-3-carboxylic acid
(3S)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChI:
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
Key Properties
Melting Point
280-282 °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 | 216.24 g/mol | CAS Common Chemistry |
| 216.24000000000004 g/mol | RDKit | |
| 216.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC=2NC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FSNCEEGOMTYXKY-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 280-282 °C | CAS Common Chemistry |
| Name | Lycoperodine-1 | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.11999999999999 Ų | RDKit |
| LogP | 1.2668 | RDKit |
| Molar Refractivity | 60.26620000000002 | RDKit |
