| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 11 | Yes |
Popular Name: 4-Methoxybenzoic acid 4-Methoxybenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100-09-4 , 27914-54-1 , 4/9/100 , 52509-81-6 , 9/4/100 , [100-09-4]
100-09-4; 4-Anisic acid; 4-Methoxybenzoate; 4-Methoxybenzoic acid; C02519
4-Anisic acid; 4-Methoxybenzoic acid; 4-methoxybenzoate; CPD-1076
4-methoxybenzoate; p-methoxybenzoate
4-methoxybenzoic acid; bmse010012; p-Anisic acid
Benzoic acid, 4-methoxy-, copper(2+) salt, trihydrate; Copper p-anisate; LS-37818
| 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) | 1.91 | 3.43 | -49.36 | 0 | 3 | -1 | 49 | 151.141 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 181 - 186 | Acros Organics |
| MP | 182 - 185 | Enamine Building Blocks |
| Melting_Point | 182-185? | Alfa-Aesar |
| Melting_Point | 182-185° | Alfa-Aesar |
| MP | 182...185 | Enamine Building Blocks |
| MP | 184 | TCI |
| ALOGPS_SOLUBILITY | 2.00e+00 g/l | DrugBank-experimental |
| BP [°C] | 275 | Acros Organics |
| Boiling_Point | 275-277? | Alfa-Aesar |
| Boiling_Point | 275-277° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | APIChem |
| Patent Database Links | EP1361223; EP1757284 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| UniProt Database Links | TSAM1_COMTE | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 9060 | 0.64 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 8030 | 0.65 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 9060 | 0.64 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 8030 | 0.65 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
