- InChI
- InChI=1S/C14H14ClN5/c1-20(2)13-11-12(18-14(15)19-13)17-10(16-11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,17,18,19)
- InChI Key
- GREGWVJKCGXFGM-UHFFFAOYSA-N
- Formula
- C14H14ClN5
- SMILES
-
CN(C)c1nc(Cl)nc2[nH]c(Cc3ccccc
3)nc12 - Molecular Weight1
- 287.75
- 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 | 0.6724 | Relay (1.0) Calculated Property | |
| ΔfG° | 482.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 301.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.181 | Crippen Calculated Property | |
| McVol | 207.580 | ml/mol | McGowan Calculated Property |
| Pc | 2943.04 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 669.20 | K | Relay (1.0) Calculated Property |
| Tc | 1005.92 | K | Relay (1.0) Calculated Property |
| Tfus | 551.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.785 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9H-purine, 6-dimethylamino, 9-benzyl, 2-chloro-.
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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