2-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 63361
• Molecular Formular: C14H8N4O2
• Molecular Mass: 264.23892
• Monoisotopic Mass: 264.06472552
• SMILES: n1c(N2C(=O)c3ccccc3C2=O)c2ccnc2[nH]c1
• Canonical SMILES: O=C1c2ccccc2C(=O)N1c1nc[nH]c2c1ccn2
• InChI: InChI=1S/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17)
• InChIKey: YSYAPIRTBKWOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}isoindole-1,3-dione
• Synonyms: 2-(1H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-Isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 741686-49-7
• MDL Number: MFCD11045038
• PubChem SID: 162029100
• PubChem CID: 10355426

CALCULATED PROPERTIES

• Acid pKa: 7.1544957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2110312
• LogD (pH = 7.4): 0.8504217
• Log P: 1.2197126
• Molar Refractivity: 71.3808 cm^3
• Polarizability: 26.861357 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%