2-(furan-2-ylmethyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229552
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: N1(C(=N)c2c(C1)cccc2)Cc1occc1.Br
• Canonical SMILES: N=C1N(Cc2ccco2)Cc2c1cccc2.Br
• InChI: InChI=1S/C13H12N2O.BrH/c14-13-12-6-2-1-4-10(12)8-15(13)9-11-5-3-7-16-11;/h1-7,14H,8-9H2;1H
• InChIKey: UHJDFSVJVANFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-(2-furylmethyl)isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD06809769
• PubChem SID: 164285462
• PubChem CID: 16243163

CALCULATED PROPERTIES

• Acid pKa: 14.742256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40588146
• LogD (pH = 7.4): 0.48365694
• Log P: 1.9692469
• Molar Refractivity: 73.3579 cm^3
• Polarizability: 23.423914 Å^3
• Polar Surface Area: 40.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr