UCSF

ZINC00158707

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: 1-benzothiophene-3-carboxylic acid 1-benzothiophene-3-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 19156-54-8 , 5381-25-9 , 900791-89-1 , [5381-25-9]

Download: MOL2 SDF SMILES Flexibase

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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) 2.40 -0.03 -53.19 0 2 -1 40 177.204 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 159 - 161 Enamine Building Blocks
MP 159...161 Enamine Building Blocks
Mp [°C] 174 - 176 Acros Organics
MP 174-175° Matrix Scientific
Melting_Point 174-176? Alfa-Aesar
Melting_Point 174-176° Alfa-Aesar
MP 241 - 243 Enamine Building Blocks
BP 305-309° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 96% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
H phrase 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
Hazard XI: Irritant Acros Organics

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