| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 14 | Yes |
Popular Name: Syringic acid Syringic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 530-57-4 , 84759-06-8 , [530-57-4]
"4-Hydroxy-3,5-dimethoxybenzoic acid, 98%"
3,5-Dimethoxy-4-hydroxybenzoic acid
3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid
3,5-dimethoxy-4-hydroxybenzoic acid; Syringic acid; bmse010206
3,5-Dimethoxy-d6-4-hydroxybenzoic acid
3,5-Dimethoxy-d6-4-hydroxybenzoic acid
4-hydroxy-3,5-dimethoxy-Benzoic acid; CPD-8486; syringate; syringic acid
4-Hydroxy-3,5-dimethoxybenzoic acid
Syringic Acid [530-57-4]; (4-Hydroxy-3,5-dimethoxybenzoic acid)
| 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) | 1.20 | 2.08 | -45.99 | 1 | 5 | -1 | 79 | 197.166 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 192-193?/14mm | Alfa-Aesar |
| Boiling_Point | 192-193°/14mm | Alfa-Aesar |
| MP | 205-209 °C(lit.) | Indofine |
| Mp [°C] | 206 - 212 | Acros Organics |
| Melting_Point | 206-208? | Alfa-Aesar |
| Melting_Point | 206-208° | Alfa-Aesar |
| MP | 207 - 209 | Enamine Building Blocks |
| MP | 207...209 | Enamine Building Blocks |
| MP | 208-210o C | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| SOLUBILITY | Soluble in Chloroform:methanol(1:1) | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 4150 | 0.54 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 9010 | 0.50 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9140 | 0.50 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 3190 | 0.55 | Binding ≤ 10μM |
| CAH3-2-E | Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic | Eukaryotes | 8580 | 0.51 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 6340 | 0.52 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 7550 | 0.51 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 7810 | 0.51 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 8200 | 0.51 | Binding ≤ 10μM |
| Z100766-1-O | Radical Scavenging Activity (cluster #1 Of 2), Other | Other | 7400 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 4150 | 0.54 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3190 | 0.55 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 8580 | 0.51 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 8200 | 0.51 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 6340 | 0.52 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 7550 | 0.51 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 7810 | 0.51 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 9010 | 0.50 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 9140 | 0.50 | Binding ≤ 10μM |
| Z100766 | Z100766 | Radical Scavenging Activity | 7300 | 0.51 | Functional ≤ 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 |
No pre-computed analogs available. Try a structural similarity search.