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

• ChemBase ID: 164531
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: c1(ccc(cc1)Cl)C(c1c2c(c(nc1)C)OC(OC2)(C)C)O
• Canonical SMILES: Clc1ccc(cc1)C(c1cnc(c2c1COC(O2)(C)C)C)O
• InChI: InChI=1S/C17H18ClNO3/c1-10-16-14(9-21-17(2,3)22-16)13(8-19-10)15(20)11-4-6-12(18)7-5-11/h4-8,15,20H,9H2,1-3H3
• InChIKey: SVZOJRDBMRXDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)({2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl})methanol
• IUPAC Traditional name: (4-chlorophenyl)({2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl})methanol
• Synonyms: (+/-)-α-(4-Chlorophenyl)-2,2,8-trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol; (+/-)-4-Chlorophenyl-5-[(3,4-isopropylidine)-2-methylpyridine]methanol

Database IDs

• CAS Number: 133545-64-9
• PubChem SID: 162258666
• PubChem CID: 11529834

CALCULATED PROPERTIES

• Acid pKa: 13.379712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5345798
• LogD (pH = 7.4): 2.6406054
• Log P: 2.6421556
• Molar Refractivity: 85.131 cm^3
• Polarizability: 33.11565 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C378550

Intermediate in the production of Cicletanine