Basic information
- CAS
87946-86-9- Standard SMILES
CCCCCCCc1cnc(-c2ccc(CCCCC)c(Cl)c2)nc1- InChIKey
RERIIKQXDCJXTQ-UHFFFAOYSA-N- Molecular formula
- C22H31ClN2
- Average molar mass
- 358.9 g/mol
- Monoisotopic mass
- 358.2175767
Names & identifiers
- Preferred name
- 2-(3-Chloro-4-pentylphenyl)-5-heptylpyrimidine
- IUPAC
- 2-(3-chloro-4-pentylphenyl)-5-heptylpyrimidine
Names & synonyms
87946-86-92-(3-Chloro-4-pentylphenyl)-5-heptylpyrimidineDTXSID60347882RERIIKQXDCJXTQ-UHFFFAOYSA-N2-(3-Chloro-4-pentyl-phenyl)-5-heptyl-pyrimidine2-(3-Chloro-4-pentylphenyl)-5-heptylpyrimidine #5-Heptylpyrimidine, 2-(3-chloro-4-pentylphenyl)-
Database identifiers
- CAS
87946-86-9- PubChem CID
- 627342
- DTXSID
DTXSID60347882
Properties
Computed structural properties
- XLogP
- 8.4
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 328
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…