5-(Phenylethynyl)pyrimidine
Basic information
- CAS
71418-88-7- Standard SMILES
C(#Cc1cncnc1)c1ccccc1- InChIKey
HSQDWKSXSIUOJC-UHFFFAOYSA-N- Molecular formula
- C12H8N2
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.06874826
Names & identifiers
- Preferred name
- 5-(Phenylethynyl)pyrimidine
- IUPAC
- 5-(2-phenylethynyl)pyrimidine
- English name
- 5-(Phenylethynyl)pyrimidine
- Molecular formula
- C12H8N2
- Molecular weight
- 180.21
Names & synonyms
5-(phenylethynyl)pyrimidine71418-88-7DTXSID50399052RefChem:300613DTXCID503499115-(2-phenylethynyl)pyrimidineCHEMBL4862445-phenylethynylpyrimidineLA7G57CJ2RSCHEMBL4860070Pyrimidine, 5-(2-phenylethynyl)-BDBM50243108
Show more names
AKOS001674343EBC-610741PD182425DB-368139SR-01000501737SR-01000501737-1F0919-2918Z1255442925
Database identifiers
- CAS
71418-88-7- PubChem CID
- 4074142
- DTXSID
DTXSID50399052- ChEMBL
CHEMBL486244- UNII
- LA7G57CJ2R
- Nikkaji
- J2.149.862I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 51.5 · 51.5-53.5 °C
- Boiling point
- 335.9 · 335.9±15.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.56 · 1.56±0.10(Predicted)
- FDA UNII
- 7 G57CJ2R · LA7G57CJ2R
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Compound notes
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