2,3-dihydro-1,4-benzodioxin-5-ylmethanamine dihydrochloride

• ChemBase ID: 268727
• Molecular Formular: C9H13Cl2NO2
• Molecular Mass: 238.11102
• Monoisotopic Mass: 237.03233402
• SMILES: c12c(CN)cccc1OCCO2.Cl.Cl
• Canonical SMILES: NCc1cccc2c1OCCO2.Cl.Cl
• InChI: InChI=1S/C9H11NO2.2ClH/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;;/h1-3H,4-6,10H2;2*1H
• InChIKey: TVHPRBWRLRJJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine dihydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine dihydrochloride
• Synonyms: 2,3-dihydro-1,4-benzodioxin-5-ylmethanamine dihydrochloride

Database IDs

• MDL Number: MFCD16622192
• PubChem SID: 164324637
• PubChem CID: 47003403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2650466
• LogD (pH = 7.4): -0.8861223
• Log P: 0.6121468
• Molar Refractivity: 45.4888 cm^3
• Polarizability: 17.997736 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%