(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride

• ChemBase ID: 264554
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: c12c(cc(cc1Br)CN)OCCO2.Cl
• Canonical SMILES: NCc1cc2OCCOc2c(c1)Br.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8;/h3-4H,1-2,5,11H2;1H
• InChIKey: NDAXWEGBKKQPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride
• IUPAC Traditional name: (8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride
• Synonyms: (8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD13368244
• PubChem SID: 164320464
• PubChem CID: 47002227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5869763
• LogD (pH = 7.4): -0.5146867
• Log P: 1.3808994
• Molar Refractivity: 53.1116 cm^3
• Polarizability: 20.85681 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%