1-benzofuran-3-ylmethanamine hydrochloride

• ChemBase ID: 274759
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1(coc2c1cccc2)CN.Cl
• Canonical SMILES: NCc1coc2c1cccc2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c10-5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6H,5,10H2;1H
• InChIKey: SDEODOADMLZOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-ylmethanamine hydrochloride
• IUPAC Traditional name: 1-benzofuran-3-ylmethanamine hydrochloride
• Synonyms: 1-benzofuran-3-ylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD18838969
• PubChem SID: 164330669
• PubChem CID: 54593355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6845182
• LogD (pH = 7.4): -0.49417284
• Log P: 1.2581377
• Molar Refractivity: 43.3725 cm^3
• Polarizability: 18.12387 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%