1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-8-(2-methylpropoxy)- 5438-76-6 CAS NO.5438-76-6

Min.Order: 1 Gram
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Product Details

Keywords

1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-8-(2-methylpropoxy)-
5438-76-6
98%

Quick Details

ProName: 1H-Purine-2,6-dione,3,7-dihydro-1,3,7-...
CasNo: 5438-76-6
Molecular Formula: C12H18 N4 O3
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: around 15 days
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 10 Kilogram/Month
Purity: 99%
Storage: Room Temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

【Name】
1H-Purine-2,6-dione,3,7-dihydro-1,3,7-trimethyl-8-(2-methylpropoxy)-
【Iupac name】
1,3,7-trimethyl-8-(2-methylpropoxy)purine-2,6-dione
【CAS Registry number】
5438-76-6
【Synonyms】
8-Isobutoxycaffeine
NSC 14380
【Molecular Formula】
C12H18 N4 O3 (Products with the same molecular formula)
【Molecular Weight】
266.2963
【Inchi】
InChI=1/C12H18N4O3/c1-7(2)6-19-11-13-9-8(14(11)3)10(17)16(5)12(18)15(9)4/h7H,6H2,1-5H3
【Canonical SMILES】
CC(C)COC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
Chemical and Physical Properties
【Density】
1.31g/cm3
【Boiling Point】
416.5°Cat760mmHg
【Refractive Index】
1.605
【Flash Point】
205.7°C
【Computed Properties】
Molecular Weight:266.29632 [g/mol]
Molecular Formula:C12H18N4O3
XLogP3:1.6
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:266.13789
MonoIsotopic Mass:266.13789
Topological Polar Surface Area:67.7
Heavy Atom Count:19
Formal Charge:0
Complexity:387
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:4

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