UCSF

ZINC02565725

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 Yes

Popular Name: 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid 4,5,6,7-Tetrahydrobenzo[b]thioph…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 40133-07-1 , 6314-28-9 , [40133-07-1]

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) 2.58 6.78 -49.53 0 2 -1 40 181.236 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 179 - 181 Enamine Building Blocks
MP 179...181 Enamine Building Blocks
MP 184 - 186 Enamine Building Blocks
MP 190-193° Oakwood Chemical
Melting_Point 191-193? Alfa-Aesar
Melting_Point 191-193° Alfa-Aesar
Mp [°C] 196.1 - 202.1 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
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 P280: Wear protective gloves/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P30 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.