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Molecule
Mk 2206 Dihydrochloride
CAS: 1032350-13-2 · C25H23Cl2N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1032350-13-2
- Molecular Formula
- C25H23Cl2N5O
- Molecular Mass
- 480.40 g/mol
Identifiers
CAS Registry Number
1032350-13-2
SMILES
Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(O)nnc5c4cc3-c3ccccc3)cc2)CCC1
InChI Key
HWUHTJIKQZZBRA-UHFFFAOYSA-N
InChI
InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H
Names and Synonyms
- Mk 2206 Dihydrochloride Synonym
- 1,2,4-Triazolo[3,4-f][1,6]naphthyridin-3(2H)-one, 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-, hydrochloride (1:2) Synonym
- MK 2206 dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.40 g/mol | CAS Common Chemistry |
| 480.3990000000003 g/mol | RDKit | |
| 480.399 g/mol | RDKit | |
| 481.401 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1NN=C2C=3C=C(C=4C=CC=CC4)C(=NC3C=CN12)C=5C=CC(=CC5)C6(N)CCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HWUHTJIKQZZBRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | MK 2206 dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 89.33 Ų | RDKit |
| 95.33 Ų | chempirical lib | |
| LogP | 5.498600000000003 | RDKit |
| 5.4986 | RDKit | |
| Molar Refractivity | 135.0371999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 479.12796571600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 480.40 g/mol. Edit any field — others recompute live.
