6-(2,3-dihydro-1-benzofuran-5-yl)pyridin-2-amine

• ChemBase ID: 272262
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: n1c(c2cc3c(OCC3)cc2)cccc1N
• Canonical SMILES: Nc1cccc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C13H12N2O/c14-13-3-1-2-11(15-13)9-4-5-12-10(8-9)6-7-16-12/h1-5,8H,6-7H2,(H2,14,15)
• InChIKey: MKFSVXHOIRWNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1-benzofuran-5-yl)pyridin-2-amine
• IUPAC Traditional name: 6-(2,3-dihydro-1-benzofuran-5-yl)pyridin-2-amine
• Synonyms: 6-(2,3-dihydro-1-benzofuran-5-yl)pyridin-2-amine

Database IDs

• MDL Number: MFCD12824151
• PubChem SID: 164328172
• PubChem CID: 50989683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5853812
• LogD (pH = 7.4): 2.4020572
• Log P: 2.4363978
• Molar Refractivity: 63.452 cm^3
• Polarizability: 25.102076 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%