ethyl 4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzoate hydrobromide

• ChemBase ID: 229549
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: N1(C(=N)c2c(C1)cccc2)c1ccc(C(=O)OCC)cc1.Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1Cc2c(C1=N)cccc2.Br
• InChI: InChI=1S/C17H16N2O2.BrH/c1-2-21-17(20)12-7-9-14(10-8-12)19-11-13-5-3-4-6-15(13)16(19)18;/h3-10,18H,2,11H2,1H3;1H
• InChIKey: YTHWBDCVCRIRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzoate hydrobromide
• IUPAC Traditional name: ethyl 4-(1-imino-3H-isoindol-2-yl)benzoate hydrobromide
• Synonyms: ethyl 4-(1-imino-1,3-dihydro-2H-isoindol-2-yl)benzoate hydrobromide

Database IDs

• MDL Number: MFCD08447215
• PubChem SID: 164285459
• PubChem CID: 20847966

CALCULATED PROPERTIES

• Acid pKa: 14.364718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2988381
• LogD (pH = 7.4): 3.304115
• Log P: 3.3602371
• Molar Refractivity: 93.6268 cm^3
• Polarizability: 30.979885 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr