- InChI
- InChI=1S/C13H11N7O/c14-9-7(11(16)21)17-8-10(15)18-12(20-13(8)19-9)6-4-2-1-3-5-6/h1-5H,(H2,16,21)(H4,14,15,18,19,20)
- InChI Key
- LEWFJJFRRGXGGL-UHFFFAOYSA-N
- Formula
- C13H11N7O
- SMILES
-
N=C(O)c1nc2c(N)nc(-c3ccccc3)[n
H]c-2nc1=N - Molecular Weight1
- 281.27
- CAS
- 1230-14-4
- 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 | 1.0527 | Relay (1.0) Calculated Property | |
| ΔfG° | 377.09 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 176.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 152.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.435 | Crippen Calculated Property | |
| McVol | 198.480 | ml/mol | McGowan Calculated Property |
| Pc | 5214.81 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 716.60 | K | Relay (1.0) Calculated Property |
| Tc | 1203.84 | K | Relay (1.0) Calculated Property |
| Tfus | 690.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.701 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Pteridinecarboxamide, 4,7-diamino-2-phenyl-.
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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