2-methyl-1-benzofuran-7-amine

• ChemBase ID: 16976
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12c(oc(c1)C)c(ccc2)N
• Canonical SMILES: Cc1cc2c(o1)c(N)ccc2
• InChI: InChI=1S/C9H9NO/c1-6-5-7-3-2-4-8(10)9(7)11-6/h2-5H,10H2,1H3
• InChIKey: VMXJEZLMUVFOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzofuran-7-amine
• IUPAC Traditional name: 2-methyl-1-benzofuran-7-amine
• Synonyms: (2-methyl-1-benzofuran-7-yl)amine; 2-Methyl-benzofuran-7-ylamine

Database IDs

• CAS Number: 26325-21-3
• MDL Number: MFCD06617953
• PubChem SID: 160980283
• PubChem CID: 3157485

CALCULATED PROPERTIES

• Acid pKa: 18.773478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5028429
• LogD (pH = 7.4): 1.5030025
• Log P: 1.5030046
• Molar Refractivity: 44.7492 cm^3
• Polarizability: 17.637959 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false