| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 12 | Yes |
Popular Name: 4-Dimethylaminobenzoic acid 4-Dimethylaminobenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 619-84-1 , [619-84-1]
"4-Dimethylaminobenzoic acid, 98%"
4-(N,N-Diethylamino)Benzoic Acid [5429-28-7]
4-(N,N-DIETHYLAMINO)BENZOIC ACID; [5429-28-7]
4-(N,N-Dimethylamino) benzoic acid
4-Dimethylaminobenzoic acid, 98%
| 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) | 1.95 | 4.49 | -53.36 | 0 | 3 | -1 | 43 | 164.184 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 192-193 °C(lit.) | Indofine |
| MP | 192-195o C | Indofine |
| Mp [°C] | 238 - 242 | Acros Organics |
| MP | 241 - 243 | Enamine Building Blocks |
| MP | 241-243°(dec.) | Oakwood Chemical |
| MP | 241...243 | Enamine Building Blocks |
| MP | 243 | TCI |
| ALOGPS_SOLUBILITY | 8.46e+00 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Melting_Point | ca 240? dec. | Alfa-Aesar |
| Melting_Point | ca 240° dec. | Alfa-Aesar |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory 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 |
| 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 | 3940 | 0.63 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 3330 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3940 | 0.63 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3330 | 0.64 | 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 |
No pre-computed analogs available. Try a structural similarity search.