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

• ChemBase ID: 118401
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: C1(=O)c2c(Oc3c(N1)cccc3)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)Nc1c(O2)cccc1
• InChI: InChI=1S/C13H10N2O2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,14H2,(H,15,16)
• InChIKey: RXLMVOAFOGXAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00660246
• PubChem SID: 162099211
• PubChem CID: 2756399

CALCULATED PROPERTIES

• Acid pKa: 10.042726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7613696
• LogD (pH = 7.4): 1.7622842
• Log P: 1.763246
• Molar Refractivity: 66.4747 cm^3
• Polarizability: 24.079538 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.862

Product Information

• Purity: 95+%