N-[(3-iodophenyl)methyl]-7H-purin-6-amine
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Basic information
- CAS
72158-53-3- Standard SMILES
Ic1cccc(CNc2ncnc3[nH]cnc23)c1- InChIKey
WHYVKEGFJPLEJZ-UHFFFAOYSA-N- Molecular formula
- C12H10IN5
- Average molar mass
- 351.15 g/mol
Names & identifiers
- Preferred name
- N-[(3-iodophenyl)methyl]-7H-purin-6-amine
- IUPAC
- N-[(3-iodophenyl)methyl]-7H-purin-6-amine
- English name
- 9H-Purin-6-amine, N-[(3-iodophenyl)methyl]-
- Molecular formula
- C12H10IN5
- Molecular weight
- 351.15
Names & synonyms
72158-53-3N6 -(3-iodobenzyl)adenineSCHEMBL4921713SCHEMBL4921717WHYVKEGFJPLEJZ-UHFFFAOYSA-NN-(3-iodobenzyl)-9H-purin-6-amine9H-Purin-6-amine, N-[(3-iodophenyl)methyl]-
Database identifiers
- CAS
72158-53-3
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 459 · 459.0±55.0 °C(Predicted)
- Density
- 1.93 · 1.93±0.1 g/cm3(Predicted)
- pka
- 9.21 · 9.21±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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