7-amino-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one

• ChemBase ID: 118363
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N12c3c(cc(cc3CCC2)N)CCC1=O
• Canonical SMILES: Nc1cc2CCCN3c2c(c1)CCC3=O
• InChI: InChI=1S/C12H14N2O/c13-10-6-8-2-1-5-14-11(15)4-3-9(7-10)12(8)14/h6-7H,1-5,13H2
• InChIKey: BICPLTPRFPFIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8-trien-2-one
• IUPAC Traditional name: 7-amino-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8-trien-2-one
• Synonyms: 9-amino-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• MDL Number: MFCD11987118
• PubChem SID: 162089768
• PubChem CID: 44116892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0280892
• LogD (pH = 7.4): 1.0361129
• Log P: 1.0362161
• Molar Refractivity: 59.9128 cm^3
• Polarizability: 22.24785 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.012

Product Information

• Purity: 95+%