UCSF

ZINC00039810

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 12 Yes

Popular Name: 2,3-Dihydrobenzofuran-5-carboxylic acid 2,3-Dihydrobenzofuran-5-carboxyl…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 511249-17-5 , 69999-16-2 , 76429-73-7 , [76429-73-7]

Download: MOL2 SDF SMILES Flexibase

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) 1.87 3.97 -49.76 0 3 -1 49 163.152 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 191 - 193 Enamine Building Blocks
MP 191...193 Enamine Building Blocks
MP 192-194° Fluorochem
Mp [°C] 194 - 197 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% 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
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; 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 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

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.