UCSF

ZINC12505592

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 13 Yes

Popular Name: 5-(Trifluoromethyl)pyridine-2-carboxylic acid 5-(Trifluoromethyl)pyridine-2-ca…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 80194-69-0 , [80194-69-0]

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) 1.24 3.28 -46.4 0 3 -1 53 190.1 2 ↓
Hi High (pH 8-9.5) 3.01 6.64 -98.06 7 6 2 106 456.656 15 ↓

Vendor Notes

Note Type Comments Provided By
MP 133 - 137 Enamine Building Blocks
Melting_Point 133-137? Alfa-Aesar
MP 133-137° Oakwood Chemical
MP 133...137 Enamine Building Blocks
melting_point 134 - 135 KeyOrganics
MP 135-137° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

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

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