- InChI
- InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
- InChI Key
- JQMGATKUPCKDEG-UHFFFAOYSA-N
- Formula
- C12H11N5S
- SMILES
- Nc1nc(SCc2ccccc2)c2[nH]cnc2n1
- Molecular Weight1
- 257.31
- CAS
- 1874-58-4
- Other Names
-
- 6-[(phenylmethyl)thio]-1H-purin-2-amine
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6446 | Relay (1.0) Calculated Property | |
| ΔfG° | 511.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 336.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 135.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.745 | Crippen Calculated Property | |
| McVol | 183.510 | ml/mol | McGowan Calculated Property |
| Pc | 4182.89 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 672.23 | K | Relay (1.0) Calculated Property |
| Tc | 1059.80 | K | Relay (1.0) Calculated Property |
| Tfus | 490.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.669 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 2-amino-6-benzylthio-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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