Basic information
- CAS
1103143-42-5- Standard SMILES
Br.COc1cccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)c1- InChIKey
KSGHSSCQEJXGCT-UHFFFAOYSA-N- Molecular formula
- C19H17BrFN2O2+
- Average molar mass
- 404.3 g/mol
- Monoisotopic mass
- 403.04574
Names & identifiers
- Preferred name
- 1-(2-(4-F-Phenyl)-2-oxo-ethyl)-4-(3-methoxy-phenyl)-pyrimidin-1-ium, bromide
- IUPAC
- 1-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
- English name
- 1-(2-(4-F-phenyl)-2-oxo-ethyl)-4-(3-methoxy-phenyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C19H16FN2O2.Br
- Molecular weight
- 403.25
Names & synonyms
1-(2-(4-F-PHENYL)-2-OXO-ETHYL)-4-(3-METHOXY-PHENYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-(3-methoxyphenyl)-, bromide (1:1)
Database identifiers
- CAS
1103143-42-5- PubChem CID
- 126957859
- EC Number
- 167-723-2
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 412
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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