1,3-dihydro-2-benzofuran-5-ylmethanamine hydrochloride

• ChemBase ID: 266858
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12c(ccc(c1)CN)COC2.Cl
• Canonical SMILES: NCc1ccc2c(c1)COC2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-4-7-1-2-8-5-11-6-9(8)3-7;/h1-3H,4-6,10H2;1H
• InChIKey: JDRYRWYXGCKYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2-benzofuran-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 1,3-dihydro-2-benzofuran-5-ylmethanamine hydrochloride
• Synonyms: 1,3-dihydro-2-benzofuran-5-ylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD16040077
• PubChem SID: 164322768
• PubChem CID: 47002851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2565024
• LogD (pH = 7.4): -1.276607
• Log P: 0.7260183
• Molar Refractivity: 44.6531 cm^3
• Polarizability: 17.333254 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%