1,1-dimethoxyethane; 5-(tributylstannyl)pyridine-3-carbaldehyde

• ChemBase ID: 64224
• Molecular Formular: C22H41NO3Sn
• Molecular Mass: 486.26684
• Monoisotopic Mass: 487.21083818
• SMILES: c1([Sn](CCCC)(CCCC)CCCC)cc(C=O)cnc1.C(OC)(OC)C
• Canonical SMILES: COC(OC)C.CCCC[Sn](c1cncc(c1)C=O)(CCCC)CCCC
• InChI: InChI=1S/C6H4NO.C4H10O2.3C4H9.Sn/c8-5-6-2-1-3-7-4-6;1-4(5-2)6-3;3*1-3-4-2;/h2-5H;4H,1-3H3;3*1,3-4H2,2H3
• InChIKey: IAWZQZUNIFJMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyethane; 5-(tributylstannyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(tributylstannyl)pyridine-3-carbaldehyde; dimethoxyethane
• Synonyms: 3-Formyl-5-(tributylstannyl)-pyridine dimethylacetal

Database IDs

• CAS Number: 1264193-67-0
• MDL Number: MFCD10699129
• PubChem SID: 162029963
• PubChem CID: 44118207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4759245
• LogD (pH = 7.4): 3.49426
• Log P: 3.4945
• Molar Refractivity: 88.3171 cm^3
• Polarizability: 38.76363 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%