In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
July 23rd, 2004 | 11 | Yes |
Popular Name: Methyl salicylate Methyl salicylate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 119-36-8 , 135952-76-0 , 8001-88-5 , 90045-28-6 , [119-36-8]
119-36-8; C12305; Methyl 2-hydroxybenzoate; Methyl salicylate
119-36-8; D01087; Methyl salicylate (JP16/NF); Methyl salicylate (TN)
2,4-Cyclohexadien-1-one, 6-(hydroxymethoxymethylene)- (9CI)
2-Hydroxybenzoic acid methyl ester
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) | 2.13 | 3.19 | -8.02 | 1 | 3 | 0 | 47 | 152.149 | 2 | ↓ |
Hi High (pH 8-9.5) | 2.13 | 4.19 | -49.22 | 0 | 3 | -1 | 49 | 151.141 | 2 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Mp [°C] | 8 | Acros Organics |
MP | 8 - -7 | Enamine Building Blocks |
MP | 8...-7 | Enamine Building Blocks |
Melting_Point | 9? | Alfa-Aesar |
Melting_Point | 9° | Alfa-Aesar |
BP [°C] | 222 | Acros Organics |
BP | 224 | TCI |
Boiling_Point | 224? | Alfa-Aesar |
Boiling_Point | 224° | Alfa-Aesar |
purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
Purity | 97% | Fluorochem |
UniProt Database Links | AAMT3_MAIZE; MES1_ARATH; MES2_ARATH; MES4_ARATH; MES7_ARATH; MES9_ARATH; PLDG1_ARATH; PLDG2_ARATH; PLDG3_ARATH; SABP2_TOBAC; SAMT_CLABR | ChEBI |
H phrase | H302: Harmful if swallowed | Acros Organics |
H phrase | 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; 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 | R22: Harmful if swallowed. | Acros Organics |
S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
Target | Transcription factor p65(Q04206)&Apoptosis regulator Bcl-2(P10415) | Herbal Ingredients Targets |
Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.