Basic information
- CAS
892159-21-6- Standard SMILES
C=C(C)Cn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
YONHMUOLPVHXNV-UKWGHVSLSA-N- Molecular formula
- C18H19BrN6O2
- Average molar mass
- 431.3 g/mol
- Monoisotopic mass
- 430.07529
Names & identifiers
- Preferred name
- 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
- IUPAC
- 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
- English name
- 4-Bromobenzaldehyde [1,3-dimethyl-7-(2-methyl-2-propenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone
- Molecular formula
- C18H19BrN6O2
- Molecular weight
- 431.29
Names & synonyms
892159-21-6AKOS0406952478-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione4-Bromobenzaldehyde [1,3-dimethyl-7-(2-methyl-2-propenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazoneBenzaldehyde, 4-bromo-, 2-[2,3,6,7-tetrahydro-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-2,6-dioxo-1H-purin-8-yl]hydrazone
Database identifiers
- CAS
892159-21-6- PubChem CID
- 5877279
- EC Number
- 126-941-8
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 633
Physicochemical properties
- Boiling point
- 584.957 · 584.957±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.503 · 1.503±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.285 · 11.285±0.20(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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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