2-[(1H-inden-7-yloxy)methyl]morpholine hydrochloride

• ChemBase ID: 287360
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: Cl.C1(COc2cccc3c2CC=C3)CNCCO1
• Canonical SMILES: C1COC(CN1)COc1cccc2c1CC=C2.Cl
• InChI: InChI=1S/C14H17NO2.ClH/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12;/h1-4,6,12,15H,5,7-10H2;1H
• InChIKey: KEBHLNDPKPIPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-inden-7-yloxy)methyl]morpholine hydrochloride
• IUPAC Traditional name: indeloxazine hydrochloride; (+)-indeloxazine hydrochloride
• Synonyms: 2-(((1H-Inden-7-yl)oxy)methyl)morpholine hydrochloride

Database IDs

• CAS Number: 65043-22-3
• MDL Number: MFCD00875849
• PubChem SID: 180672891
• PubChem CID: 47517

CALCULATED PROPERTIES

• Acid pKa: 18.907822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5661499
• LogD (pH = 7.4): 1.1632402
• Log P: 2.0209017
• Molar Refractivity: 67.9881 cm^3
• Polarizability: 26.328997 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%