13-amino-6-methyl-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 118404
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: C1(=O)c2c(Oc3c(N1)cc(cc3)C)ccc(c2)N
• Canonical SMILES: Cc1ccc2c(c1)NC(=O)c1c(O2)ccc(c1)N
• InChI: InChI=1S/C14H12N2O2/c1-8-2-4-13-11(6-8)16-14(17)10-7-9(15)3-5-12(10)18-13/h2-7H,15H2,1H3,(H,16,17)
• InChIKey: CDUPKIWBASICCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-6-methyl-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 13-amino-6-methyl-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 2-amino-8-methyldibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD11987138
• PubChem SID: 162102571
• PubChem CID: 12196075

CALCULATED PROPERTIES

• Acid pKa: 10.296766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2746081
• LogD (pH = 7.4): 2.2761185
• Log P: 2.2766674
• Molar Refractivity: 71.5159 cm^3
• Polarizability: 25.842972 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.197

Product Information

• Purity: 95+%