(2R,3R)-2,3-dihydroxybutanedioic acid 5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine hydrate

• ChemBase ID: 154360
• Molecular Formular: C18H31N3O8S
• Molecular Mass: 449.51904
• Monoisotopic Mass: 449.18318597
• SMILES: CCCCCCOc1c(nsn1)C1=CCCN(C1)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.CCCCCCOc1nsnc1C1=CCCN(C1)C.O
• InChI: InChI=1S/C14H23N3OS.C4H6O6.H2O/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;5-1(3(7)8)2(6)4(9)10;/h8H,3-7,9-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;1-,2-;/m.1./s1
• InChIKey: YTWKANAWFZNIKV-UACZKNEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid 5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine hydrate
• IUPAC Traditional name: L(+)-tartaric acid xanomeline hydrate
• Synonyms: 3-Hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole; LY-246708; Lomeron; Memcor; Xanomeline L-tartrate hydrate

Database IDs

• MDL Number: MFCD16879016
• PubChem SID: 162248499
• PubChem CID: 71311848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5472734
• LogD (pH = 7.4): 3.6901178
• Log P: 3.7685444
• Molar Refractivity: 81.7262 cm^3
• Polarizability: 30.660276 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H23N3OS · xC4H6O6 · yH2O

DETAILS

Sigma Aldrich - X2754

Biochem/physiol Actions
Xanomeline L-tartate is a M1 muscarinic receptor agonist.