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

• ChemBase ID: 118402
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: C1(=O)N(c2c(Oc3c1cc(N)cc3)cccc2)C
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C)c1c(O2)cccc1
• InChI: InChI=1S/C14H12N2O2/c1-16-11-4-2-3-5-13(11)18-12-7-6-9(15)8-10(12)14(16)17/h2-8H,15H2,1H3
• InChIKey: SOZVMXIKFABVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987136
• PubChem SID: 162098630
• PubChem CID: 453925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6253616
• LogD (pH = 7.4): 1.6272875
• Log P: 1.6273121
• Molar Refractivity: 69.5906 cm^3
• Polarizability: 25.91949 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.059

Product Information

• Purity: 95+%