Basic information
- CAS
1024-65-3- Standard SMILES
CC(C)CCn1c(=O)c2c(ncn2C)n(C)c1=O- InChIKey
VLJKEQVJDMCCRE-UHFFFAOYSA-N- Molecular formula
- C12H18N4O2
- Average molar mass
- 250.3 g/mol
- Monoisotopic mass
- 250.14297583
Names & identifiers
- Preferred name
- 1-Isoamyl-3,7-dimethylxanthine
- IUPAC
- 3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
- English name
- 3,7-Dihydro-3,7-dimethyl-1-isopentyl-1H-purine-2,6-dione
- Molecular formula
- C12H18N4O2
- Molecular weight
- 250.3
Names & synonyms
1-Isoamyl-3,7-dimethylxanthine1024-65-3Theobromine, 1-isopentyl-1-Isoamyl theobromine1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)-NSC 3112UNII-63US8C0W8J63US8C0W8JNSC-3112DTXSID00145041RefChem:76107DTXCID7067532
Show more names
1-Isopentyltheobromine1-Isopentyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)-(9CI)1-Isoamyltheobromine3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione3,7-Dihydro-3,7-dimethyl-1-isopentyl-1H-purine-2,6-dione1-Isopentyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dioneNSC3112SCHEMBL224716111H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)-
Database identifiers
- CAS
1024-65-3- PubChem CID
- 70561
- DTXSID
DTXSID00145041- UNII
- 63US8C0W8J
- Nikkaji
- J21.703D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 73 °C · 73 °C
- Boiling point
- 393.43 °C · 393.43°C (rough estimate)
- Density
- 1.1349 · 1.1349 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- pka
- 0.52 · 0.52±0.70(Predicted)
- FDA UNII
- 63 US8C0W8J · 63US8C0W8J
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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