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

• ChemBase ID: 118405
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: C1(=O)N(c2c(Oc3c1cc(N)cc3)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)N(C)C(=O)c1c(O2)ccc(c1)N
• InChI: InChI=1S/C15H14N2O2/c1-9-3-5-14-12(7-9)17(2)15(18)11-8-10(16)4-6-13(11)19-14/h3-8H,16H2,1-2H3
• InChIKey: NMUUMGLQAUNANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-6,9-dimethyl-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-6,9-dimethyl-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-8,10-dimethyldibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD11987139
• PubChem SID: 162090165
• PubChem CID: 44116907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.138604
• LogD (pH = 7.4): 2.1407065
• Log P: 2.1407335
• Molar Refractivity: 74.6318 cm^3
• Polarizability: 27.683384 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.394

Product Information

• Purity: 95+%