(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine hydrochloride

• ChemBase ID: 249846
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: c12c(cc(cc1Cl)CN)OCCCO2.Cl
• Canonical SMILES: NCc1cc2OCCCOc2c(c1)Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9;/h4-5H,1-3,6,12H2;1H
• InChIKey: LFCGWCGQIRQRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine hydrochloride
• IUPAC Traditional name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine hydrochloride
• Synonyms: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD07324839
• PubChem SID: 164305756
• PubChem CID: 16249166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6903524
• LogD (pH = 7.4): -0.6105018
• Log P: 1.2761512
• Molar Refractivity: 55.159 cm^3
• Polarizability: 21.747616 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%
• Salt Data: HCl