Basic information
- CAS
2770-66-3- Standard SMILES
Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O- InChIKey
MORVOYPJRATMRS-UHFFFAOYSA-N- Molecular formula
- C10H13ClN4O2
- Average molar mass
- 256.69 g/mol
- Monoisotopic mass
- 256.07270334
Names & identifiers
- Preferred name
- 7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-(3-chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C10H13ClN4O2
- Molecular weight
- 256.69
Names & synonyms
7-(3-Chloropropyl)theophyllineTheophylline, 7-(3-chloropropyl)-7-(gamma-Chloropropyl)theophylline(Chloro-3 propyl)-7 theophylline [French]EINECS 220-462-97-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione(Chloro-3 propyl)-7 theophylline1H-Purine-2,6-dione, 3,7-dihydro-7-(3-chloropropyl)-1,3-dimethyl-DTXSID901820663,7-Dihydro-7-(3-chloropropyl)-1,3-dimethyl-1H-purine-2,6-dioneRefChem:310096DTXCID00104557
Show more names
7-(2-Chloropropyl) Theophylline7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione1H-Purine-2,6-dione, 7-(3-chloropropyl)-3,7-dihydro-1,3-dimethyl-
220-462-92770-66-32C2KFZ8SFTCHEMBL673237-(3-chloropropyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneUNII-2C2KFZ8SFT7-(chloropropyl)-theophyllineSCHEMBL10654215
Database identifiers
- CAS
2770-66-3- PubChem CID
- 76011
- DTXSID
DTXSID90182066- ChEMBL
CHEMBL67323- UNII
- 2C2KFZ8SFT
- EC Number
- 220-462-9
- Nikkaji
- J299.226D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 473.2 · 473.2±51.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 0.45 · 0.45±0.70(Predicted)
- FDA UNII
- 2 C2KFZ8SFT · 2C2KFZ8SFT
Chemistry & industry
Suppliers1 total
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
Related reactions
7 records
Compound notes
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