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Arofylline

CAT: 0127-BUP01180-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01180-05Size:50 mg
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CAS Number
136145-07-8
Synonyms
LAS 31025
Purity
=95%
Smiles
O=C1N(C2=C(C(=O)N1CCC)NC=N2)C3=CC=C(Cl)C=C3

Chemical Information

Arofylline

Arofylline is a small molecule drug. The usage of the INN stem '-fylline' in the name indicates that Arofylline is a N-methylated xanthine derivative. Arofylline has a monoisotopic molecular weight of 304.07 Da.

CAS Number136145-07-8
PubChem CID166553
IUPAC Name3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione
Molecular FormulaC14H13ClN4O2
Molecular Weight304.73
XLogP3.2
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity425
SMILES
CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKey
GVTLDPJNRVMCAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Arofylline
CAS: 136145-07-8
CID: 166553
Formula: C14H13ClN4O2
MW: 304.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.73
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass304.0727034
Monoisotopic Mass304.0727034
Topological Polar Surface Area69.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M28919-01Arofylline

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