1H-Purin-6-amine, 8-(4-nitrophenyl)-
Basic information
- CAS
21313-86-0- Standard SMILES
Nc1ncnc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c12- InChIKey
QJPOCIZCOMVWOR-UHFFFAOYSA-N- Molecular formula
- C11H8N6O2
- Average molar mass
- 256.22 g/mol
- Monoisotopic mass
- 256.07087352
Names & identifiers
- Preferred name
- 1H-Purin-6-amine, 8-(4-nitrophenyl)-
- IUPAC
- 8-(4-nitrophenyl)-7H-purin-6-amine
- English name
- 8-(para-Nitrophenyl)adenine
- Molecular formula
- C11H8N6O2
- Molecular weight
- 256.22
Names & synonyms
21313-86-08-(p-Nitrophenyl)adenine1H-Purin-6-amine, 8-(4-nitrophenyl)-CCRIS 5373NSC2111618-(4-nitrophenyl)-7H-purin-6-amineBRN 2998742DTXSID001755858-(PARA-NITROPHENYL)ADENINENSC 211161NSC-2111619H-Purin-6-amine, 8-(4-nitrophenyl)-
Database identifiers
- CAS
21313-86-0- PubChem CID
- 3947529
- DTXSID
DTXSID00175585
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Boiling point
- 435.3 · 435.3±55.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 7.68 · 7.68±0.20(Predicted)
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Related reactions
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Compound notes
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