Arofylline
Basic information
- CAS
136145-07-8- Standard SMILES
CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O- InChIKey
GVTLDPJNRVMCAL-UHFFFAOYSA-N- Molecular formula
- C14H13ClN4O2
- Average molar mass
- 304.73 g/mol
- Monoisotopic mass
- 304.0727034
Overview
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.
Names & identifiers
- Preferred name
- Arofylline
- IUPAC
- 3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione
- English name
- Arofylline
- Molecular formula
- C14H13ClN4O2
- Molecular weight
- 304.73
Names & synonyms
Arofylline136145-07-83-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione3-(p-Chlorophenyl)-1-propylxanthineLAS 31025LAS-31025Arofyllin3-(4-chlorophenyl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione87L38AY71RArofylline (USAN/INN)1H-Purine-2,6-dione,3-(4-chlorophenyl)-3,9-dihydro-1-propyl-Arofilina
Show more names
Arofylline, 10 mM in DMSO1H-Purine-2,6-dione, 3-(4-chlorophenyl)-3,9-dihydro-1-propyl-LAS-31025,inhibit,Arofylline,LAS31025,Phosphodiesterase (PDE),Inhibitor
Arofylline [USAN:INN:BAN]UNII-87L38AY71R1-n-propyl-3-(4-chlorophenyl)-xanthineAROFYLLINE [INN]AROFYLLINE [USAN]MLS000860828SCHEMBL119420orb1297862
Database identifiers
- CAS
136145-07-8- PubChem CID
- 166553
- DTXSID
DTXSID30159696- ChEMBL
CHEMBL1598450- UNII
- 87L38AY71R
- Nikkaji
- J1.102.508K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Experimental & physicochemical properties
Solubility44.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- FDA UNII
- 87 L38AY71R · 87L38AY71R
Chemistry & industry
Applications
UsesAnti-asthmatic (type IV phosphodiesterase inhibitor); asthma prophylactic; bronchodilator.
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Related reactions
1 records
Compound notes
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