(5-bromo-7-methyl-1-benzofuran-2-yl)methanamine

• ChemBase ID: 246488
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c12c(oc(c1)CN)c(cc(c2)Br)C
• Canonical SMILES: NCc1cc2c(o1)c(C)cc(c2)Br
• InChI: InChI=1S/C10H10BrNO/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,5,12H2,1H3
• InChIKey: RMDOTIGSEBBNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-7-methyl-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (5-bromo-7-methyl-1-benzofuran-2-yl)methanamine
• Synonyms: (5-bromo-7-methyl-1-benzofuran-2-yl)methanamine

Database IDs

• MDL Number: MFCD18294038
• PubChem SID: 164302398
• PubChem CID: 63216476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.036557853
• LogD (pH = 7.4): 1.7287178
• Log P: 2.4603128
• Molar Refractivity: 55.914 cm^3
• Polarizability: 22.531233 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%