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Molecule
Ibmx
CAS: 28822-58-4 · C10H14N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28822-58-4
- Molecular Formula
- C10H14N4O2
- Molecular Mass
- 222.25 g/mol
Identifiers
CAS Registry Number
28822-58-4
SMILES
CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChI Key
APIXJSLKIYYUKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
Names and Synonyms
- Ibmx Common Name
- 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)- Synonym
- Xanthine, 3-isobutyl-1-methyl- Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- Synonym
- 3,9-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione Synonym
- 1-Methyl-3-isobutylxanthine Synonym
- 3-Isobutyl-1-methylxanthine Synonym
- Isobutylmethylxanthine Synonym
- SC 2964 Synonym
- IBMX Synonym
- Methylisobutylxanthine Synonym
- IMX Synonym
- NSC 165960 Synonym
- 1-Methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione Synonym
- 3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione Synonym
- 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.25 g/mol | CAS Common Chemistry |
| 222.248 g/mol | RDKit | |
| 223.256 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/IBMX | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2NC=NC2N(C(=O)N1C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | 3-Isobutyl-1-methylxanthine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.68 Ų | RDKit |
| LogP | 0.07929999999999976 | RDKit |
| 0.0793 | RDKit | |
| Molar Refractivity | 60.43270000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 222.111675688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 222.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N4O2.
