UCSF

ZINC00116202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 15 No

Popular Name: 3,4-Dimethoxycinnamic acid 3,4-Dimethoxycinnamic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14737-89-4 , 2316-26-9 , [2316-26-9]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) 1.56 5.56 -49.23 0 4 -1 59 207.205 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 177 - 179 KeyOrganics
Melting_Point 179-183? Alfa-Aesar
Melting_Point 179-183° Alfa-Aesar
MP 180 TCI
MP 181 - 183 Enamine Building Blocks
Mp [°C] 181 - 184 Acros Organics
MP 181-183 °C(lit.) Indofine
MP 181-183° Matrix Scientific
MP 181...183 Enamine Building Blocks
MP 183-184o C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% APIChem
Purity 98% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
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

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 240 0.62 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )