7-allyl-1,3-dimethyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
Basic information
- CAS
378208-99-2- Standard SMILES
C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
GMZFNHMEVCUFRT-UHFFFAOYSA-N- Molecular formula
- C18H21N5O2
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.16952493
Names & identifiers
- Preferred name
- 7-allyl-1,3-dimethyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 1,3-dimethyl-8-(2-phenylethylamino)-7-prop-2-enylpurine-2,6-dione
Names & synonyms
7-allyl-1,3-dimethyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dioneMLS000037491378208-99-2SMR0000172231,3-dimethyl-8-(2-phenylethylamino)-7-prop-2-enylpurine-2,6-dioneSR-01000497403regid858151Oprea1_640451Oprea1_681387MLS000103122cid_659506CHEMBL1496993
Show more names
BDBM41438HMS2177N11CCG-20727STK839889AKOS001298848UPCMLD0ENAT5733463:001ST505589917-allyl-1,3-dimethyl-8-(phenethylamino)xanthine
Database identifiers
- CAS
378208-99-2- PubChem CID
- 659506
- ChEMBL
CHEMBL1496993- EC Number
- 147-066-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 520
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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Related reactions
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Compound notes
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