[5-amino-2-(pyridin-3-yl)-1,3-dioxan-5-yl]methanol

• ChemBase ID: 14129
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C1(c2cccnc2)OCC(CO1)(CO)N
• Canonical SMILES: OCC1(N)COC(OC1)c1cccnc1
• InChI: InChI=1S/C10H14N2O3/c11-10(5-13)6-14-9(15-7-10)8-2-1-3-12-4-8/h1-4,9,13H,5-7,11H2
• InChIKey: YDFFIYRXDIMPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-amino-2-(pyridin-3-yl)-1,3-dioxan-5-yl]methanol
• IUPAC Traditional name: [5-amino-2-(pyridin-3-yl)-1,3-dioxan-5-yl]methanol
• Synonyms: (5-Amino-2-pyridin-3-yl-1,3-dioxan-5-yl)methanol

Database IDs

• MDL Number: MFCD01647534
• PubChem SID: 160977436
• PubChem CID: 775144

CALCULATED PROPERTIES

• Acid pKa: 14.640296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.620482
• LogD (pH = 7.4): -2.105745
• Log P: -0.7648223
• Molar Refractivity: 53.0822 cm^3
• Polarizability: 21.459091 Å^3
• Polar Surface Area: 77.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false