![7H-pyrrolo[2,3-d]pyrimidine, 4-amino-7-[3-(hydroxymethyl)cyclopentyl]-](/cid/54-652-8/7H-pyrrolo-2-3-d-pyrimidine-4-amino-7-3-hydroxymethyl-cyclopentyl.png "7H-pyrrolo[2,3-d]pyrimidine, 4-amino-7-[3-(hydroxymethyl)cyclopentyl]-")
- InChI
- InChI=1S/C12H16N4O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-4,7-9,17H,1-2,5-6H2,(H2,13,14,15)
- InChI Key
- XVEJYMVNCBBYQY-UHFFFAOYSA-N
- Formula
- C12H16N4O
- SMILES
- Nc1ncnc2c1ccn2C1CCC(CO)C1
- Molecular Weight1
- 232.28
- 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 | 0.8057 | Relay (1.0) Calculated Property | |
| ΔfG° | 308.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -32.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 122.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.347 | Crippen Calculated Property | |
| McVol | 175.950 | ml/mol | McGowan Calculated Property |
| Pc | 3103.91 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 676.00 | K | Relay (1.0) Calculated Property |
| Tc | 1007.07 | K | Relay (1.0) Calculated Property |
| Tfus | 459.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.639 | 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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