| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 15 | No |
Popular Name: Propyl gallate Propyl gallate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 121-79-9 , [121-79-9]
121-79-9; C11155; Propyl gallate; n-Propyl gallate
121-79-9; D02382; Propyl gallate (NF)
3,4,5-Trihydroxybenzoic acid propyl ester
CPD-6542; gallic acid propyl ester; n-propyl-gallate; propyl 3,4,5-trihydroxybenzoate
n-Propyl 3,4,5-trihydroxybenzoate
n-Propyl 3,4,5-trihydroxybenzoate, 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) | 1.73 | -0.21 | -10.1 | 3 | 5 | 0 | 87 | 212.201 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.73 | 0.72 | -42.48 | 2 | 5 | -1 | 90 | 211.193 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 1.077 | Bitter DB |
| Mp [°C] | 146 - 150 | Acros Organics |
| Melting_Point | 146-150? | Alfa-Aesar |
| Melting_Point | 146-150° | Alfa-Aesar |
| MP | 147 | TCI |
| Purity | 95% | Fluorochem |
| Purity | 99% | APIChem |
| H phrase | H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H302: Harmful if swallowed | Acros Organics |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; 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 | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R43: May cause sensitisation by skin contact. | Acros Organics |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| S phrase | S24: Avoid contact with skin.; S37: Wear suitable gloves. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50597-12-O | Rattus Norvegicus (cluster #12 Of 12), Other | Other | 8000 | 0.48 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50597 | Z50597 | Rattus Norvegicus | 4500 | 0.50 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.