Mega-9

• Catalog Number: ACM85261194
• Product Name: Mega-9
• CAS: 85261-19-4
• Category: Heterocyclic Organic Compound
• Synonyms: 1-Deoxy-1-[methyl(1-oxononyl)amino]-D-glucitol; Nonanoyl-N-methylglucamide
• IUPAC Name: N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
• Molecular Weight: 335.4
• Molecular Formula: C16H33NO6
• Canonical SMILES: CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
• InChI Key: GCRLIVCNZWDCDE-SJXGUFTOSA-N
• Boiling Point: 588.6±50.0 °C (Predicted)
• Melting Point: 89-91 °C
• Flash Point: 309.8ºC
• Density: 1.172±0.06 g/cm³ (Predicted)
• Solubility: DMF: 30 mg/mL; MSO: 30 mg/mL; DMSO:PBS (pH 7.2) (1:2): 0.33 mg/mL; Ethanol: 1 mg/mL
• Appearance: A crystalline solid
• Complexity: 315
• EC Number: 617-694-1
• Exact Mass: 335.23078777
• Formal Charge: 0
• Hazard Statements: F,C
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Heavy Atom Count: 23
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 5
• Isomeric SMILES: CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Monoisotopic Mass: 335.23078777
• pH: 5-8 (1% solution in water)
• pKa: 13.44±0.20 (Predicted)
• Rotatable Bond Count: 13
• Safety Description: 22-24/25-45-36/37/39-26-16
• Shipping: Room temperature
• Stability: ≥2 years
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 122 Ų
• XLogP3-AA: 0.1