UCSF

ZINC52508083

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 21 No

Popular Name: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride 8-[3-chloro-5-(trifluoromethyl)p…

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CAS Numbers: 1242267-83-9 , 1272756-45-2

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) 3.27 7.81 -42.94 2 3 1 33 338.806 2 ↓
Mid Mid (pH 6-8) 3.27 6.67 -4.95 1 3 0 28 337.798 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 1.750000000000000e+002 - 1.760000000000000e+002 KeyOrganics
melting_point 175 - 176 KeyOrganics
MP 175-176° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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Rings

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

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