7-(3-Bromobenzyl)-3-methyl-8-(2-(1-phenylethylidene)hydrazinyl)-1H-purine-2,6(3H,7H)-dione
Basic information
- CAS
368842-50-6- Standard SMILES
CC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccccc1- InChIKey
ULXAEBLDIRYEAY-UHFFFAOYSA-N- Molecular formula
- C21H19BrN6O2
- Average molar mass
- 467.3 g/mol
- Monoisotopic mass
- 466.07529
Names & identifiers
- Preferred name
- 7-(3-Bromobenzyl)-3-methyl-8-(2-(1-phenylethylidene)hydrazinyl)-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
- English name
- 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
- Molecular formula
- C21H19BrN6O2
- Molecular weight
- 467.32
Names & synonyms
368842-50-67-(3-Bromobenzyl)-3-methyl-8-(2-(1-phenylethylidene)hydrazinyl)-1H-purine-2,6(3H,7H)-dione7-[(3-bromophenyl)methyl]-3-methyl-8-[(2E)-2-(1-phenylethylidene)hydrazin-1-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-(3-BR-BZL)-3-ME-8-(N'-(1-PH-ETHYLIDENE)-HYDRAZINO)-3,7-2H-PURINE-2,6-DIONE7-(3-BR-BZL)-3-ME-8-(N'-(1-PH-ETHYLIDENE)-HYDRAZINO)-3,7-2H-PURINE-2,6-DIONE7-[(3-bromophenyl)methyl]-3-methyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione1H-Purine-2,6-dione, 7-[(3-bromophenyl)methyl]-3,7-dihydro-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]-
Database identifiers
- CAS
368842-50-6- PubChem CID
- 3797342
- EC Number
- 118-445-5
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 682
Physicochemical properties
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 9.47 · 9.47±0.70(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
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 1 (100%)
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Compound notes
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