2-(1-benzofuran-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 277957
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: o1c(cc2c1cccc2)CCN.Cl
• Canonical SMILES: NCCc1cc2c(o1)cccc2.Cl
• InChI: InChI=1S/C10H11NO.ClH/c11-6-5-9-7-8-3-1-2-4-10(8)12-9;/h1-4,7H,5-6,11H2;1H
• InChIKey: NUQMDSSVJGDKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)ethanamine hydrochloride
• Synonyms: 2-(1-benzofuran-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982468
• PubChem SID: 164333867
• PubChem CID: 53621905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7474685
• LogD (pH = 7.4): -0.7900857
• Log P: 1.2380985
• Molar Refractivity: 48.1154 cm^3
• Polarizability: 19.890532 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%