[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 257110
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: c12c(cc(cc1CNC)F)COCO2.Cl
• Canonical SMILES: CNCc1cc(F)cc2c1OCOC2.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12-4-7-2-9(11)3-8-5-13-6-14-10(7)8;/h2-3,12H,4-6H2,1H3;1H
• InChIKey: NMKUDRCKKSKMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl](methyl)amine hydrochloride
• Synonyms: N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11099581
• PubChem SID: 164313020
• PubChem CID: 42935519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5946459
• LogD (pH = 7.4): 0.0040407493
• Log P: 1.330978
• Molar Refractivity: 50.3932 cm^3
• Polarizability: 19.54185 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%