2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

• ChemBase ID: 232715
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c12c(OCCO1)ccc(c2)CCN.Cl
• Canonical SMILES: NCCc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9;/h1-2,7H,3-6,11H2;1H
• InChIKey: PDZQTDUDHOUPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 10554-64-0
• MDL Number: MFCD02103531
• PubChem SID: 164288625
• PubChem CID: 20847944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1091888
• LogD (pH = 7.4): -1.4058999
• Log P: 0.900808
• Molar Refractivity: 50.2438 cm^3
• Polarizability: 19.764166 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%
• Salt Data: HCl