UCSF

ZINC12336361

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2008 13 Yes

Popular Name: 2-(methylsulfanyl)-6-(trifluoromethyl)-4-pyrimidinol 2-(methylsulfanyl)-6-(trifluorom…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16097-62-4 , [16097-62-4]

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) 2.29 2.66 -7.52 1 3 0 46 210.18 2 ↓
Hi High (pH 8-9.5) 2.74 1.55 -35.49 0 3 -1 49 209.172 2 ↓
Hi High (pH 8-9.5) 4.17 9.57 -10.25 2 3 0 45 306.34 2 ↓
Lo Low (pH 4.5-6) 2.29 2.04 -11.3 1 3 0 46 210.18 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 176-180? Alfa-Aesar
Melting_Point 176-180° Alfa-Aesar
melting_point 180 - 184 KeyOrganics
MP 181-182° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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