| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 9 | Yes |
Popular Name: 3-methylisoxazole-5-carboxylic acid 3-methylisoxazole-5-carboxylic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 4857-42-5 , [4857-42-5]
3-methyl-1,2-oxazole-5-carboxylic acid
3-methyl-5-isoxazolecarboxylic acid
3-Methyl-isoxazole-5-carboxylic acid
3-Methylisoxazole-5-carboxylic acid, 97%
3-Methylisoxazole-5-CarboxylicAcid
| 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) | 0.46 | 2.25 | -44.03 | 0 | 4 | -1 | 66 | 126.091 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 199 - 201 | Enamine Building Blocks |
| MP | 199...201 | Enamine Building Blocks |
| MP | 211 - 213 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing; P305 + P35 | Acros Organics |
| R phrase | 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 | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2-2-E | HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1300 | 0.92 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 1300 | 0.92 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Hydroxycarboxylic acid-binding receptors |
