8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 13897
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c12c3c([nH]c1ccc(c2)OC)c(=O)[nH]cn3
• Canonical SMILES: COc1ccc2c(c1)c1nc[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C11H9N3O2/c1-16-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)
• InChIKey: YYCAQAOZVMBSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-3H,5H-pyrimido[5,4-b]indol-4-one
• Synonyms: 8-Methoxypyrimidino[5,4-b]indol-4(3H)-one

Database IDs

• MDL Number: MFCD00753461
• PubChem SID: 160977204
• PubChem CID: 814491

CALCULATED PROPERTIES

• Acid pKa: 9.997294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5852926
• LogD (pH = 7.4): 0.5848885
• Log P: 0.58583367
• Molar Refractivity: 60.3266 cm^3
• Polarizability: 22.71176 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false