UCSF

ZINC01081205

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 14 Yes

Popular Name: 2-Amino-3-(trifluoromethyl)benzoic acid 2-Amino-3-(trifluoromethyl)benzo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 313-12-2 , [313-12-2]

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) 2.31 1.31 -43.75 2 3 -1 66 204.127 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 153 - 155 Enamine Building Blocks
Melting_Point 153-156? Alfa-Aesar
Melting_Point 153-156° Alfa-Aesar
MP 153...155 Enamine Building Blocks
MP 157-160° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings Irritant Matrix Scientific
Notes Starting material for preparation of benzoisothiazolone & dithiobis(benzamide) antimicrobials: Eur.J.Med.Chem., 1994,29,743 Apollo Scientific

Activity (Go SEA)

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

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