Back to Search
1,3-Dipropyl-7-Methylxanthine
CAS: 31542-63-9 | C12H18N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31542-63-9
- Molecular Formula
- C12H18N4O2
- Molecular Mass
- 250.30 g/mol
Identifiers
CAS Registry Number
31542-63-9
SMILES
CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChI Key
QVAYTZAGDQIWMB-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h8H,4-7H2,1-3H3
Names and Synonyms
- 1,3-Dipropyl-7-Methylxanthine Systematic Name
- 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-1,3-dipropyl- Synonym
- Heteroxanthine, 1,3-dipropyl- Synonym
- 3,7-Dihydro-7-methyl-1,3-dipropyl-1H-purine-2,6-dione Synonym
- 7-Methyl-1,3-dipropylxanthine Synonym
- 1,3-Dipropylheteroxanthine Synonym
- SC 5192 Synonym
- 1,3-Dipropyl-7-methylxanthine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.30 g/mol | CAS Common Chemistry |
| 250.30199999999996 g/mol | RDKit | |
| 250.302 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2C)N(C(=O)N1CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVAYTZAGDQIWMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | 1,3-Dipropyl-7-methylxanthine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.82 Ų | RDKit |
| LogP | 0.7166999999999997 | RDKit |
| 0.7167 | RDKit | |
| Molar Refractivity | 69.81600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 250.142975816 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.
