Basic information
- CAS
5134-49-6- Standard SMILES
O=[N+]([O-])c1ccc(CNc2ncnc3nc[nH]c23)cc1- InChIKey
AXYKSADFXHVJFP-UHFFFAOYSA-N- Molecular formula
- C12H10N6O2
- Average molar mass
- 270.25 g/mol
- Monoisotopic mass
- 270.08652358
Names & identifiers
- Preferred name
- 1H-Purin-6-amine, N-((4-nitrophenyl)methyl)-
- IUPAC
- N-[(4-nitrophenyl)methyl]-7H-purin-6-amine
- English name
- N6-(para-Nitrobenzyl)adenine
- Molecular formula
- C12H10N6O2
- Molecular weight
- 270.25
Names & synonyms
N6-(p-Nitrobenzyl)adenine1H-Purin-6-amine, N-((4-nitrophenyl)methyl)-5134-49-6CCRIS 5381N-[(4-nitrophenyl)methyl]-7H-purin-6-amineN(sup 6)-(p-Nitrobenzyl)adenineBRN 1020645N-((4-Nitrophenyl)methyl)-1H-purin-6-amineWG6ND67Q9USCHEMBL4912977SCHEMBL4912980DTXSID90199336
Show more names
N6-(para-Nitrobenzyl)adenine
9H-Purin-6-amine, 9-[(4-nitrophenyl)methyl]-5-26-16-00155 (Beilstein Handbook Reference)
Database identifiers
- CAS
5134-49-6- PubChem CID
- 145778
- DTXSID
DTXSID90199336- UNII
- WG6ND67Q9U
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 257 · 257-259 °C(Solvent: Ethanol)
- Boiling point
- 587.138 · 587.138±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.615 · 1.615±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.949 · 3.949±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…