1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 101553
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N12C(=O)c3c(C1NCCC2)cccc3
• Canonical SMILES: O=C1c2ccccc2C2N1CCCN2
• InChI: InChI=1S/C11H12N2O/c14-11-9-5-2-1-4-8(9)10-12-6-3-7-13(10)11/h1-2,4-5,10,12H,3,6-7H2
• InChIKey: DXGVYOBWYCCQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1H,2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1,2,3,4,6,10b-hexahydropyrimido[2,1-a]isoindol-6-one

Database IDs

• CAS Number: 18440-63-6
• MDL Number: MFCD00030107
• PubChem SID: 162088050
• PubChem CID: 308271

CALCULATED PROPERTIES

• Acid pKa: 16.145422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14302693
• LogD (pH = 7.4): 0.82374847
• Log P: 0.872375
• Molar Refractivity: 53.8428 cm^3
• Polarizability: 20.58537 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%