Basic information
- CAS
57000-13-2- Standard SMILES
Cn1c(=O)c2[nH]c(NCc3ccccc3)nc2n(C)c1=O- InChIKey
FEUMMCAKDXMNOR-UHFFFAOYSA-N- Molecular formula
- C14H15N5O2
- Average molar mass
- 285.3 g/mol
- Monoisotopic mass
- 285.12257472
Names & identifiers
- Preferred name
- 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
- IUPAC
- 8-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Benzylaminotheophylline
- Molecular formula
- C14H15N5O2
- Molecular weight
- 285.3
Names & synonyms
57000-13-21H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-DTXSID40205613RefChem:1066236DTXCID701281043,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione8-benzylaminotheophylline8-(benzylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-(Benzylamino)theophyllineTheophylline, 8-benzylamino-BRN 03093508-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione
Show more names
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-[(phenylmethyl)amino]-
NSC2939463,7-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dioneChemDiv2_000695Oprea1_456132Oprea1_603806SCHEMBL10369640FEUMMCAKDXMNOR-UHFFFAOYSA-NHMS1370P13
Database identifiers
- CAS
57000-13-2- PubChem CID
- 100382
- DTXSID
DTXSID40205613
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 424
Physicochemical properties
- Melting point
- 236 · 236-237 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 539.3 · 539.3±60.0 °C(Predicted)
- Density
- 1.404 · 1.404±0.06 g/cm3(Predicted)
- pka
- 9.55 · 9.55±0.70(Predicted)
Chemistry & industry
Suppliers2 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
4 records
Compound notes
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