Basic information
- CAS
73215-03-9- Standard SMILES
Nc1ncnc2c1ncn2Cc1ccc([N+](=O)[O-])cc1- InChIKey
RPALJMDJHWZXMU-UHFFFAOYSA-N- Molecular formula
- C12H10N6O2
- Average molar mass
- 270.25 g/mol
- Monoisotopic mass
- 270.08652358
Names & identifiers
- Preferred name
- 9-(p-Nitrobenzyl)adenine
- IUPAC
- 9-[(4-nitrophenyl)methyl]purin-6-amine
- English name
- 9-(para-Nitrobenzyl)adenine
- Molecular formula
- C12H10N6O2
- Molecular weight
- 270.25
Names & synonyms
9-(p-Nitrobenzyl)adenineCCRIS 537973215-03-9DTXSID70223461RefChem:312880DTXCID701459529-(4-nitrobenzyl)adenine9-(para-Nitrobenzyl)adenine9H-Purin-6-amine, N-[(4-nitrophenyl)methyl]-
Database identifiers
- CAS
73215-03-9- PubChem CID
- 150679
- DTXSID
DTXSID70223461- Nikkaji
- J851.784C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Melting point
- 220 · 220-226 °C
- Boiling point
- 482.2 · 482.2±55.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 9.15 · 9.15±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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