| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 14 | Yes |
Popular Name: 2-oxo-2H-chromene-3-carboxylic acid 2-oxo-2H-chromene-3-carboxylic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 531-81-7 , [531-81-7]
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.51 | 6.78 | -58.71 | 0 | 4 | -1 | 70 | 189.146 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 189 - 191 | Enamine Building Blocks |
| MP | 189...191 | Enamine Building Blocks |
| Mp [°C] | 190 - 193 | Acros Organics |
| Melting_Point | 190-193? | Alfa-Aesar |
| Melting_Point | 190-193° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-12-E | Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic | Eukaryotes | 9300 | 0.50 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 2900 | 0.55 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 8200 | 0.51 | Binding ≤ 10μM |
| CAH15-4-E | Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 8800 | 0.51 | Binding ≤ 10μM |
| CAH3-6-E | Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic | Eukaryotes | 6600 | 0.52 | Binding ≤ 10μM |
| CAH4-14-E | Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic | Eukaryotes | 9700 | 0.50 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 4500 | 0.53 | Binding ≤ 10μM |
| CAH7-8-E | Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic | Eukaryotes | 6200 | 0.52 | Binding ≤ 10μM |
| CAH9-11-E | Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic | Eukaryotes | 6500 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 8800 | 0.51 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 9300 | 0.50 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 6600 | 0.52 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 9700 | 0.50 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 6500 | 0.52 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 4500 | 0.53 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 6200 | 0.52 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 2900 | 0.55 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 8200 | 0.51 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
