6-butoxy-1H-purine
Basic information
- CAS
5454-70-6- Standard SMILES
CCCCOc1ncnc2nc[nH]c12- InChIKey
QDZUNLMIDBUULS-UHFFFAOYSA-N- Molecular formula
- C9H12N4O
- Average molar mass
- 192.22 g/mol
- Monoisotopic mass
- 192.10111102
Names & identifiers
- Preferred name
- 6-butoxy-1H-purine
- IUPAC
- 6-butoxy-7H-purine
- English name
- 6-n-Butoxypurine
- Molecular formula
- C9H12N4O
- Molecular weight
- 192.22
Names & synonyms
6-butoxy-9H-purine5454-70-66-n-Butoxypurine6-Butoxy-1H-purine9H-Purine, 6-butoxy-4H79DGR3ZN6-BUTOXYPURINE1H-Purine, 6-butoxy-EINECS 226-708-1NSC-23118PURINE, 6-BUTOXY-DTXSID40202965
Show more names
6-N-butoxypurine crystalline
NSC 23118RefChem:104342DTXCID70125456226-708-16-butoxy-7H-purineUNII-4H79DGR3ZNbutyl 9H-purin-6-yl etherSCHEMBL9197744
Database identifiers
- CAS
5454-70-6- PubChem CID
- 79556
- DTXSID
DTXSID40202965- UNII
- 4H79DGR3ZN
- EC Number
- 226-708-1
- Nikkaji
- J210.508J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 319.5 · 319.5±52.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- form
- crystalline
- pka
- 8.3 · 8.30±0.20(Predicted)
- FDA UNII
- 4 H79DGR3ZN · 4H79DGR3ZN
- WGK Germany
- 3 · 3
- HS Code
- 29335990 · 29335990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 29335990
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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