UCSF

ZINC00159788

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2,4,6-Trimethylbenzoic acid 2,4,6-Trimethylbenzoic acid

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CAS Numbers: 480-63-7 , [480-63-7]

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) 2.71 1.45 -54.12 0 2 -1 40 163.196 1 ↓

Vendor Notes

Note Type Comments Provided By
mp 151 - 153 MolMall (formerly Molecular Diversity Preservation International)
M.P 152-155 °C Indofine
MP 152-155° Oakwood Chemical
Melting_Point 153-155? Alfa-Aesar
Melting_Point 153-155° Alfa-Aesar
MP 154 TCI
MP 154 - 155 Enamine Building Blocks
MP 154...155 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >98% APIChem

Activity (Go SEA)

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