4-(5,5-dimethyl-1,3-dioxan-2-yl)piperidine; oxalic acid

• ChemBase ID: 83165
• Molecular Formular: C13H23NO6
• Molecular Mass: 289.32482
• Monoisotopic Mass: 289.15253746
• SMILES: O1CC(C)(C)COC1C1CCNCC1.O=C(C(=O)O)O
• Canonical SMILES: CC1(C)COC(OC1)C1CCNCC1.OC(=O)C(=O)O
• InChI: InChI=1S/C11H21NO2.C2H2O4/c1-11(2)7-13-10(14-8-11)9-3-5-12-6-4-9;3-1(4)2(5)6/h9-10,12H,3-8H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: VIVKYBWHPORZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3-dioxan-2-yl)piperidine; oxalic acid
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3-dioxan-2-yl)piperidine; oxalic acid
• Synonyms: 4-(5,5-dimethyl-1,3-dioxan-2-yl)piperidine oxalate; 4-(1,3-dioxolan-2-yl)piperidine

Database IDs

• CAS Number: 423768-60-9
• MDL Number: MFCD03659711
• PubChem SID: 162070284
• PubChem CID: 2779761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9776456
• LogD (pH = 7.4): -1.5114872
• Log P: 1.2535702
• Molar Refractivity: 55.4789 cm^3
• Polarizability: 22.442715 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%