2,4,14-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 61619
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: N1c2c(C(=O)Cc3c1cncc3)cccn2
• Canonical SMILES: O=C1Cc2ccncc2Nc2c1cccn2
• InChI: InChI=1S/C12H9N3O/c16-11-6-8-3-5-13-7-10(8)15-12-9(11)2-1-4-14-12/h1-5,7H,6H2,(H,14,15)
• InChIKey: ZKADTGIXIVMIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,14-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: 2,4,14-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: 6,11-Dihydro-5H-dipyrido[2,3-b:4',3'-f]-azepin-5-one

Database IDs

• CAS Number: 933768-16-2
• MDL Number: MFCD19982833
• PubChem SID: 162027360
• PubChem CID: 54759145

CALCULATED PROPERTIES

• Acid pKa: 11.782368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0954294
• LogD (pH = 7.4): 2.2862692
• Log P: 2.2910259
• Molar Refractivity: 59.6106 cm^3
• Polarizability: 22.26685 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%