6-amino-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

• ChemBase ID: 118362
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N12C(=O)Cc3c1c(cc(c3)N)CCC2
• Canonical SMILES: Nc1cc2CCCN3c2c(c1)CC3=O
• InChI: InChI=1S/C11H12N2O/c12-9-4-7-2-1-3-13-10(14)6-8(5-9)11(7)13/h4-5H,1-3,6,12H2
• InChIKey: ROOYAGVYKLFMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• IUPAC Traditional name: 6-amino-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• Synonyms: 8-amino-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD11987117
• PubChem SID: 162089767
• PubChem CID: 44116891

CALCULATED PROPERTIES

• Acid pKa: 13.68464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5846444
• LogD (pH = 7.4): 0.5915584
• Log P: 0.59164745
• Molar Refractivity: 55.3118 cm^3
• Polarizability: 20.405773 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.924

Product Information

• Purity: 95+%