Basic information
- CAS
883807-97-4- Standard SMILES
COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(Br)cc2)cc1OC- InChIKey
QDPZSALRNGWBHN-UHFFFAOYSA-N- Molecular formula
- C26H21BrN4O3
- Average molar mass
- 517.4 g/mol
- Monoisotopic mass
- 516.0797
Names & identifiers
- Preferred name
- 6-(4-Bromophenyl)-7-(3,4-dimethoxyphenyl)-7,12-dihydro-6H-chromeno[4,3-D][1,2,4]triazolo[1,5-A]pyrimidine
- IUPAC
- 9-(4-bromophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
- English name
- 6-(4-Bromophenyl)-7-(3,4-dimethoxyphenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
- Molecular formula
- C26H21BrN4O3
- Molecular weight
- 517.37
Names & synonyms
AKOS0244236446-(4-BROMOPHENYL)-7-(3,4-DIMETHOXYPHENYL)-7,12-DIHYDRO-6H-CHROMENO[4,3-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE6H-[1]Benzopyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine, 6-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-7,9-dihydro-
Database identifiers
- CAS
883807-97-4- PubChem CID
- 4293000
- EC Number
- 140-211-6
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 760
Physicochemical properties
- Boiling point
- 702.408 · 702.408±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.545 · 1.545±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.658 · 2.658±0.60(predicted)
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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