![1H-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-](/cid/16-398-3/1H-pyrido-3-4-b-indole-3-carboxylic-acid-2-3-4-9-tetrahydro.png "1H-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-")
- InChI
- InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
- InChI Key
- FSNCEEGOMTYXKY-UHFFFAOYSA-N
- Formula
- C12H12N2O2
- SMILES
-
O=C([O-])C1Cc2c([nH]c3ccccc23)
C[NH2+]1 - Molecular Weight1
- 216.24
- CAS
- 6052-68-2
- 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 | 0.5785 | Relay (1.0) Calculated Property | |
| ΔfG° | 151.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -123.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.576 | Crippen Calculated Property | |
| McVol | 157.560 | ml/mol | McGowan Calculated Property |
| Pc | 3328.46 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 642.33 | K | Relay (1.0) Calculated Property |
| Tc | 958.27 | K | Relay (1.0) Calculated Property |
| Tfus | 523.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.549 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-.
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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