| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 13 | Yes |
Popular Name: 4-Acetamidobenzoic acid 4-Acetamidobenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 3635-74-3 , 556-08-1 , 61990-51-0 , [556-08-1]
"4-Acetamidobenzoic acid, 99%"
2-(dimethylamino)ethanolp-acetamidobenzoate
3635-74-3; Bimanol (TN); D07779; Deanol 4-acetamidobenzoate; Deanol acetamidobenzoate
4'-Carboxyacetanilide 12352111 Warning H315-H319-H335 P261-P280-P305+P351+P338-P304+P340-P405-P501a
4-(acetylamino)benzenecarboxylic acid
4-Acetamido Benzoic Acid [556-08-1]
4-acetamidobenzoate(1-); N-acetyl-4-aminobenzoate; N-acetyl-p-aminobenzoate
4-ACETAMIDOBENZOIC ACID; [556-08-1]
61990-51-0; D03836; Dimepranol acedoben (USAN)
acedoben; acedobene; acedobenum
| 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) | 1.07 | 3.94 | -55.18 | 1 | 4 | -1 | 69 | 178.167 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.36e+00 g/l | DrugBank-experimental |
| Mp [°C] | 255 - 262 | Acros Organics |
| MP | 259 - 262 | Enamine Building Blocks |
| MP | 259-262 °C (dec.)(lit.) | Indofine |
| MP | 259...262 | Enamine Building Blocks |
| MP | 260-264o C | Indofine |
| melting_point | 270 - 272 | KeyOrganics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | Fluorochem |
| Melting_Point | ca 261? dec. | Alfa-Aesar |
| Melting_Point | ca 261° dec. | Alfa-Aesar |
| Therapy | immune stimulant (component) | SMDC Pharmakon |
| Reactome Database Links | REACT_6832 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | 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 | 4040 | 0.58 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 7280 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 4040 | 0.58 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 7280 | 0.55 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylation |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.
