| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 15 | Yes |
Popular Name: 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylic acid 1-isopropyl-1H-1,2,3-benzotriazo…
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CAS Numbers: 306935-41-1 , 467235-05-8 , [306935-41-1]
1-iso-Propylbenzotriazole-5-carboxylic acid
1-Isopropyl-1,2,3-benzotriazole-5-carboxylic acid
1-Isopropyl-1,2,3-benzotriazole-5-carboxylicacid
1-Isopropyl-1H-benzotriazole-5-carboxylic acid
1-Isopropyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
1-Isopropylbenzotriazole-5-carboxylic 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) | 1.98 | 5.05 | -48.19 | 0 | 5 | -1 | 71 | 204.209 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 222 - 227 | Acros Organics |
| Purity | 95% | Fluorochem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2-2-E | HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic | Eukaryotes | 400 | 0.60 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 400 | 0.60 | Binding ≤ 1μM |
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 400 | 0.60 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Hydroxycarboxylic acid-binding receptors |
