- InChI
- InChI=1S/C5H4ClN3O2/c6-2-1-8-5(7)9-3(2)4(10)11/h1H,(H,10,11)(H2,7,8,9)
- InChI Key
- PDLZOTZLGNZOFS-UHFFFAOYSA-N
- Formula
- C5H4ClN3O2
- SMILES
- Nc1ncc(Cl)c(C(=O)O)n1
- Molecular Weight1
- 173.56
- CAS
- 45867-11-6
- Other Names
-
- 2-Amino-5-chloropyrimidine-4-carboxylic acid
- 4-Pyrimidinecarboxylic acid, 2-amino-5-chloro-
- 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 | 0.7609 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.80 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -244.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 98.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.410 | Crippen Calculated Property | |
| McVol | 107.170 | ml/mol | McGowan Calculated Property |
| Pc | 5068.84 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 564.14 | K | Relay (1.0) Calculated Property |
| Tc | 902.00 | K | Relay (1.0) Calculated Property |
| Tfus | 477.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.382 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Amino-5-chloro-4-pyrimidinecarboxylic acid.
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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