2-(pyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229560
• Molecular Formular: C12H11BrN4
• Molecular Mass: 291.14654
• Monoisotopic Mass: 290.01670837
• SMILES: N1(C(=N)c2c(C1)cccc2)c1ncccn1.Br
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ncccn1.Br
• InChI: InChI=1S/C12H10N4.BrH/c13-11-10-5-2-1-4-9(10)8-16(11)12-14-6-3-7-15-12;/h1-7,13H,8H2;1H
• InChIKey: CFYWRBQTWQASAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-(pyrimidin-2-yl)-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-pyrimidin-2-ylisoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD08447143
• PubChem SID: 164285470
• PubChem CID: 20847970

CALCULATED PROPERTIES

• Acid pKa: 14.171647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7546774
• LogD (pH = 7.4): 1.7552208
• Log P: 1.7552278
• Molar Refractivity: 73.4632 cm^3
• Polarizability: 22.931969 Å^3
• Polar Surface Area: 52.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr