Back to Search
Molecule
Varenicline Tartrate
CAS: 375815-87-5 · C17H19N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 375815-87-5
- Molecular Formula
- C17H19N3O6
- Molecular Mass
- 361.35 g/mol
Identifiers
CAS Registry Number
375815-87-5
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1
InChI Key
TWYFGYXQSYOKLK-LREBCSMRSA-N
InChI
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- Varenicline Tartrate Common Name
- 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- CP 526555-18 Synonym
- Varenicline tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.35 g/mol | CAS Common Chemistry |
| 361.35400000000016 g/mol | RDKit | |
| 361.354 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.N1=CC=NC2=CC3=C(C=C12)C4CNCC3C4 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWYFGYXQSYOKLK-LREBCSMRSA-N | CAS Common Chemistry |
| Name | Varenicline tartrate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.87000000000003 Ų | RDKit |
| 152.87 Ų | RDKit | |
| 151.81 Ų | chempirical lib | |
| LogP | -0.3187000000000002 | RDKit |
| -0.3187 | RDKit | |
| Molar Refractivity | 89.79190000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 361.12738532800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 361.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3O6.
