UCSF

ZINC00155996

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 No

Popular Name: 3-HYDROXYCINNAMIC ACID 3-HYDROXYCINNAMIC ACID

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14755-02-3 , 588-30-7

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) 1.41 2.49 -50.04 1 3 -1 60 163.152 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 189 - 192 Acros Organics
MP 189-192o C Indofine
MP 192 - 194 Enamine Building Blocks
Melting_Point 192-196? Alfa-Aesar
Melting_Point 192-196° Alfa-Aesar
MP 193-195 °C(lit.) Indofine
MP 195 - 197 Enamine Building Blocks
MP 195...197 Enamine Building Blocks
MP 196 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 99% APIChem
Patent Database Links EP1568283 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye 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
Patent Database Links US2003199566; US2007010579; US2007178123 ChEBI
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 180 0.79 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 180 0.79 Functional ≤ 10μM

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