UCSF

ZINC00158622

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 No

Popular Name: 1,3-Benzothiazole-2-carbaldehyde 1,3-Benzothiazole-2-carbaldehyde

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CAS Numbers: 1629-78-3 , 6639-57-2 , 82493-25-2 , [6639-57-2]

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) 1.89 3.82 -8.74 0 2 0 30 163.201 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 73-75? Alfa-Aesar
Melting_Point 73-75° Alfa-Aesar
Mp [°C] 74 Acros Organics
Purity 97% Matrix Scientific
Purity 98% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase 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 for several minutes. Remove contact lenses, if presen Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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