7-(2-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Basic information
- CAS
1919-38-6- Standard SMILES
CC(Cl)Cn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
YAPLUWBOORSOHV-UHFFFAOYSA-N- Molecular formula
- C10H13ClN4O2
- Average molar mass
- 256.69 g/mol
- Monoisotopic mass
- 256.0727034
Names & identifiers
- Preferred name
- 7-(2-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 7-(2-chloropropyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-(2-chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C10H13ClN4O2
- Molecular weight
- 256.69
Names & synonyms
1919-38-67-(2-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneEINECS 217-641-9RefChem:105671217-641-97-(2-chloropropyl)-1,3-dimethylpurine-2,6-dione7-(2-chloropropyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneKS2M6V7XFKDTXSID30940829YAPLUWBOORSOHV-UHFFFAOYSA-NNS000462251H-Purine-2,6-dione, 7-(2-chloropropyl)-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
1919-38-6- PubChem CID
- 102713
- DTXSID
DTXSID30940829- UNII
- KS2M6V7XFK
- EC Number
- 217-641-9
- Nikkaji
- J199.733E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Melting point
- 151 · 151-152 °C
- Boiling point
- 456.5 · 456.5±51.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 0.24 · 0.24±0.70(Predicted)
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Compound notes
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