6-Chloro-9-cyclopentyl-9h-purine
Basic information
- CAS
5444-81-5- Standard SMILES
Clc1ncnc2c1ncn2C1CCCC1- InChIKey
UHTKSLVKLNJYII-UHFFFAOYSA-N- Molecular formula
- C10H11ClN4
- Average molar mass
- 222.67 g/mol
- Monoisotopic mass
- 222.0672241
Names & identifiers
- Preferred name
- 6-Chloro-9-cyclopentyl-9h-purine
- IUPAC
- 6-chloro-9-cyclopentylpurine
- English name
- 6-chloro-9-cyclopentyl-9H-purine
- Molecular formula
- C10H11ClN4
- Molecular weight
- 222.67
Names & synonyms
6-chloro-9-cyclopentyl-9h-purine5444-81-5DTXSID10280957RefChem:308059DTXCID902321116-chloro-9-cyclopentylpurineNSC192046-Chloro-9-cyclopentyl-purineNSC-19204DS-0058769H-Purine, 6-chloro-9-cyclopentyl-
Database identifiers
- CAS
5444-81-5- PubChem CID
- 227572
- DTXSID
DTXSID10280957
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 43.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 97 °C · 97 °C
- Boiling point
- 392.6 · 392.6±45.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 1.25 · 1.25±0.10(Predicted)
- form
- powder
- InChI
- 1S/C10H11ClN4/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2
- InChIKey
- UHTKSLVKLNJYII-UHFFFAOYSA-N
- SMILES
- ClC1=C2N=CN(C3CCCC3)C2=NC=N1
- UNSPSC Code
- 12352101 · 12352101
- Storage Class
- 11 · 11 - Combustible Solids
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
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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