8-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Basic information
- CAS
328271-31-4- Standard SMILES
CC(C)=CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
TZLWJFWIMGHQEK-UHFFFAOYSA-N- Molecular formula
- C17H25N5O2
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.20082506
Names & identifiers
- Preferred name
- 8-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- IUPAC
- 8-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
Names & synonyms
328271-31-48-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dioneOprea1_132309Oprea1_6391138-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dioneCCG-16203AKOS0243265418-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-en-1-yl)-1H-purine-2,6(3H,7H)-dioneF0068-00058-(1-azepanyl)-3-methyl-7-(3-methyl-2-butenyl)-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
328271-31-4- PubChem CID
- 679704
- EC Number
- 141-415-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 523
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%)
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Compound notes
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