5-(chloromethyl)-2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine hydrochloride

• ChemBase ID: 10971
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: c12c(COC(O1)(C)C)c(cnc2C)CCl.Cl
• Canonical SMILES: ClCc1cnc(c2c1COC(O2)(C)C)C.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c1-7-10-9(8(4-12)5-13-7)6-14-11(2,3)15-10;/h5H,4,6H2,1-3H3;1H
• InChIKey: MBHPZUUGVMVQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine hydrochloride
• Synonyms: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine hydrochloride; 5-Chloromethyl-2,2,8-trimethyl-4H-[1,3]dioxino-[4,5-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD00449590
• PubChem SID: 160974278
• PubChem CID: 9549383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4585186
• LogD (pH = 7.4): 1.6061801
• Log P: 1.6084627
• Molar Refractivity: 59.0944 cm^3
• Polarizability: 22.884398 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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