{2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride

• ChemBase ID: 118940
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c12c(COC(O1)(C)C)c(cnc2C)CO.Cl
• Canonical SMILES: OCc1cnc(c2c1COC(O2)(C)C)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;/h4,13H,5-6H2,1-3H3;1H
• InChIKey: VGNFNNKTPXNCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride
• IUPAC Traditional name: {2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride
• Synonyms: (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol hydrochloride

Database IDs

• PubChem SID: 162107238
• PubChem CID: 12311203

CALCULATED PROPERTIES

• Acid pKa: 14.568338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13066934
• LogD (pH = 7.4): 0.25205967
• Log P: 0.25387087
• Molar Refractivity: 56.0434 cm^3
• Polarizability: 21.671782 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds