1-(1-benzofuran-6-yl)propan-2-amine hydrochloride

• ChemBase ID: 173359
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: Cl.c1(ccc2c(c1)occ2)CC(N)C
• Canonical SMILES: CC(Cc1ccc2c(c1)occ2)N.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9;/h2-5,7-8H,6,12H2,1H3;1H
• InChIKey: APEWOTOLPKNSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-6-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 6-apb hydrochloride
• Synonyms: 6-(2-Aminopropyl)benzofuran Hydrochloride; α-Μethyl-6-benzofuranethanamine Ηydrochloride; 6-APB Ηydrochloride; Benfamine Hydrochloride; α-Μethyl-6-benzofuran Ethanamine Ηydrochloride(6-APB Hydrochloride)

Database IDs

• CAS Number: 286834-84-2
• PubChem SID: 164229269
• PubChem CID: 9794342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0540444
• LogD (pH = 7.4): -0.47689357
• Log P: 1.9633739
• Molar Refractivity: 52.5463 cm^3
• Polarizability: 21.736076 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 168-170°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M288950

6-APB or Benfamine is a chemical of the phenethylamine and amphetamine classes. 6-APB is similar to MDA in that the 3,4-methylenedioxyphenyl ring system has been replaced with a benzofuran ring. 6-APB is also the unsaturated benzofuran derivative of 6-APD

REFERENCES

• Ishii, H., et al.: Chem. Pharm. Bull., 40, 1993 (1992)