UCSF

ZINC04289113

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 24 Yes

Popular Name: Quinine sulfate dihydrate Quinine sulfate dihydrate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 130-89-2 , 130-95-0 , 6119-47-7 , 6119-70-6 , 6591-63-5 , [130-95-0] , [549-56-4]

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) 3.06 6.29 -41.9 2 4 1 47 325.432 4 ↓
Lo Low (pH 4.5-6) 3.06 6.72 -92.26 3 4 2 48 326.44 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 217-218? dec. Alfa-Aesar
Melting_Point 217-218° dec. Alfa-Aesar
PUBCHEM_PATENT_ID EP0148811A1; EP0293347A1; EP0293347B1; EP0326278A1; EP0351897A2; EP0371493A1; EP0371493B1; US3965256; US4189426; US4235870; US4780318; US5001161; US5081154; US5174998; US6099864; WO1989012391A1; WO1999059554A1 IBM Patent Data
MP ~225 °C (dec.)(lit.) Indofine

Activity (Go SEA)

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