[1,3-dioxan-5-yl(pyridin-3-yl)methyl]dimethylamine

• ChemBase ID: 127190
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: CN(C)C(C1COCOC1)c1cnccc1
• Canonical SMILES: CN(C(c1cccnc1)C1COCOC1)C
• InChI: InChI=1S/C12H18N2O2/c1-14(2)12(10-4-3-5-13-6-10)11-7-15-9-16-8-11/h3-6,11-12H,7-9H2,1-2H3
• InChIKey: SMZVRZPJXBGNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-dioxan-5-yl(pyridin-3-yl)methyl]dimethylamine
• IUPAC Traditional name: doxpicomine
• Synonyms: Doxpicomine

Database IDs

• CAS Number: 69494-04-8
• PubChem SID: 162221512
• PubChem CID: 71980; ?
• KEGG ID: D03900
• Unique Ingredient Identifier: 9821373UA1
• Wikipedia Title: Doxpicomine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3694344
• LogD (pH = 7.4): -0.6630031
• Log P: 0.655148
• Molar Refractivity: 61.5989 cm^3
• Polarizability: 24.497252 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only