4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline

• ChemBase ID: 127637
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: CC1=NN=C(c2cc3c(cc2C1)OCO3)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C1=NN=C(Cc2c1cc1OCOc1c2)C
• InChI: InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
• InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline
• IUPAC Traditional name: 4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline
• Synonyms: GYKI-52,466

Database IDs

• CAS Number: 102771-26-6
• PubChem SID: 162221955
• PubChem CID: 3538
• CHEMBL: 275006
• Wikipedia Title: GYKI-52,466

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2606878
• LogD (pH = 7.4): 2.2630124
• Log P: 2.2630422
• Molar Refractivity: 84.4737 cm^3
• Polarizability: 31.58339 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: >10 mg/mL (HCl salt) in water
• Apperance: Yellow solid (HCl salt)
• Density: 1.393 g/cm^3