1-benzofuran-2-ylmethanamine

• ChemBase ID: 116505
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: o1c(cc2c1cccc2)CN
• Canonical SMILES: NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H9NO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
• InChIKey: DLUXAKYABIDWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-ylmethanamine
• IUPAC Traditional name: 1-benzofuran-2-ylmethanamine
• Synonyms: 1-Benzofuran-2-ylmethanamine hydrochloride; 1-benzofuran-2-ylmethanamine; (1-benzofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 37798-05-3
• MDL Number: MFCD00052743; MFCD11814080
• PubChem SID: 162101688
• PubChem CID: 19079348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2168152
• LogD (pH = 7.4): 0.47704226
• Log P: 1.1781387
• Molar Refractivity: 43.25 cm^3
• Polarizability: 18.1242 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.127
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl