5-[(3-aminopyridin-2-yl)amino]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 269714
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: N1C(=O)c2c(C1=O)ccc(Nc1ncccc1N)c2
• Canonical SMILES: O=C1NC(=O)c2c1cc(cc2)Nc1ncccc1N
• InChI: InChI=1S/C13H10N4O2/c14-10-2-1-5-15-11(10)16-7-3-4-8-9(6-7)13(19)17-12(8)18/h1-6H,14H2,(H,15,16)(H,17,18,19)
• InChIKey: RVVDCKLOUOZNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-aminopyridin-2-yl)amino]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-[(3-aminopyridin-2-yl)amino]-2H-isoindole-1,3-dione
• Synonyms: 5-[(3-aminopyridin-2-yl)amino]-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD12642370
• PubChem SID: 164325624
• PubChem CID: 29066197

CALCULATED PROPERTIES

• Acid pKa: 8.555357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16122247
• LogD (pH = 7.4): 0.6386141
• Log P: 0.68120795
• Molar Refractivity: 70.658 cm^3
• Polarizability: 25.140131 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%