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1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)- (2530-99-6)

Identification
Name:1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)-
Synonyms:1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- (9CI); Theobromine, 1-allyl- (6CI,7CI,8CI);1-Allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine; 1-Allyltheobromine;N1-Allyltheobromine; NSC 40882
CAS:2530-99-6
Molecular Formula: C10H12 N4 O2
Molecular Weight: 220.26
InChI: InChI=1/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
Molecular Structure: (C10H12N4O2) 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- (9CI); Theobromine, 1-allyl- (6CI,7CI,8...
Properties
Flash Point: 214.9°C
Boiling Point: 431.8°Cat760mmHg
Density:1.32g/cm3
Refractive index:1.638
Specification:

Descriptors computed from structure, you can know some information about 1-Allyltheobromine (CAS NO.2530-99-6) :
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C
InChI: InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
InChIKey: BTFHIKZOEZREBX-UHFFFAOYSA-N
Exact Mass: 220.096026
MonoIsotopic Mass: 220.096026
Topological Polar Surface Area: 58.4
Heavy Atom Count: 16

Flash Point: 214.9°C
Safety Data
 

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