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

• ChemBase ID: 159812
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: C1(=O)Nc2c(Oc3c1cc(cc3)Cl)cc(cc2)N
• Canonical SMILES: Clc1ccc2c(c1)C(=O)Nc1c(O2)cc(cc1)N
• InChI: InChI=1S/C13H9ClN2O2/c14-7-1-4-11-9(5-7)13(17)16-10-3-2-8(15)6-12(10)18-11/h1-6H,15H2,(H,16,17)
• InChIKey: MWRBNELIAJKYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-13-chloro-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: 5-amino-13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 7-Amino-2-chloro-dibenz[b,f][1,4]oxazepin-11(10H)-one; 7-Amino-2-chlorodibenz[b,f][1,4]oxazepine-11(10H)-one; 7-Amino-2-chlorodibenz[b,f][1,4]oxazepine-11(10H)-one

Database IDs

• CAS Number: 37081-73-5
• PubChem SID: 162253947
• PubChem CID: 71313146

CALCULATED PROPERTIES

• Acid pKa: 10.428561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3653214
• LogD (pH = 7.4): 2.3668792
• Log P: 2.3672907
• Molar Refractivity: 71.2795 cm^3
• Polarizability: 25.966227 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere