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Molecule
Pamabrom
CAS: 606-04-2 · C11H18BrN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-04-2
- Molecular Formula
- C11H18BrN5O3
- Molecular Mass
- 348.20 g/mol
Identifiers
CAS Registry Number
606-04-2
SMILES
CC(C)(N)CO.Cn1c(=O)c2nc(Br)[nH]c2n(C)c1=O
InChI Key
ATOTUUBRFJHZQG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3
Names and Synonyms
- Pamabrom Synonym
- 1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-, compd. with 2-amino-2-methyl-1-propanol (1:1) Synonym
- Theophylline, 8-bromo-, compd. with 2-amino-2-methyl-1-propanol (1:1) Synonym
- 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-, compd. with 2-amino-2-methyl-1-propanol (1:1) Synonym
- 1-Propanol, 2-amino-2-methyl-, compd. with 8-bromotheophylline (1:1) Synonym
- 1-Propanol, 2-amino-2-methyl-, compd. with 8-bromo-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1) Synonym
- 2-Amino-2-methyl-1-propanol 8-bromotheophyllinate Synonym
- Pamabrom Synonym
- Predema Synonym
- Sunril Synonym
- Premsyn PMS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.20 g/mol | CAS Common Chemistry |
| 348.2010000000001 g/mol | RDKit | |
| 348.201 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(Br)=NC2N(C(=O)N1C)C.OCC(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATOTUUBRFJHZQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Pamabrom | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.93 Ų | RDKit |
| 128.75 Ų | chempirical lib | |
| LogP | -0.5612000000000001 | RDKit |
| -0.5612 | RDKit | |
| Molar Refractivity | 79.6279 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 347.059301536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 348.20 g/mol. Edit any field — others recompute live.
