![Thiazolo[5,4-d]pyrimidine, 5-amino-2-[(2-chloroethyl)thio]-7-(ethylamino)-](/cid/54-070-4/Thiazolo-5-4-d-pyrimidine-5-amino-2-2-chloroethyl-thio-7-ethylamino.png "Thiazolo[5,4-d]pyrimidine, 5-amino-2-[(2-chloroethyl)thio]-7-(ethylamino)-")
- InChI
- InChI=1S/C9H12ClN5S2/c1-2-12-6-5-7(15-8(11)14-6)17-9(13-5)16-4-3-10/h2-4H2,1H3,(H3,11,12,14,15)
- InChI Key
- BBJKZHFPFIPANV-UHFFFAOYSA-N
- Formula
- C9H12ClN5S2
- SMILES
- CCNc1nc(N)nc2sc(SCCCl)nc12
- Molecular Weight1
- 289.81
- CAS
- 93457-19-3
- 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 | 0.7099 | Relay (1.0) Calculated Property | |
| ΔfG° | 372.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 126.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.431 | Crippen Calculated Property | |
| McVol | 193.590 | ml/mol | McGowan Calculated Property |
| Pc | 3245.19 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 644.27 | K | Relay (1.0) Calculated Property |
| Tc | 1006.27 | K | Relay (1.0) Calculated Property |
| Tfus | 456.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.665 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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