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

• ChemBase ID: 118403
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: C1(=O)N(c2c(Oc3c1cc(N)cc3)cccc2)CC
• Canonical SMILES: CCN1C(=O)c2cc(N)ccc2Oc2c1cccc2
• InChI: InChI=1S/C15H14N2O2/c1-2-17-12-5-3-4-6-14(12)19-13-8-7-10(16)9-11(13)15(17)18/h3-9H,2,16H2,1H3
• InChIKey: PQQVQZLUXCWJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-9-ethyl-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-9-ethyl-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-10-ethyldibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD11987137
• PubChem SID: 162091190
• PubChem CID: 453926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9820429
• LogD (pH = 7.4): 1.9840939
• Log P: 1.98412
• Molar Refractivity: 74.3392 cm^3
• Polarizability: 27.760908 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.4

Product Information

• Purity: 95+%