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

• ChemBase ID: 118406
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: C1(=O)c2c(Oc3c(N1)cc(cc3)Cl)ccc(c2)N
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)c1c(O2)ccc(c1)N
• InChI: InChI=1S/C13H9ClN2O2/c14-7-1-3-12-10(5-7)16-13(17)9-6-8(15)2-4-11(9)18-12/h1-6H,15H2,(H,16,17)
• InChIKey: WZJWVAGJKRYALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-6-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: 13-amino-6-chloro-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-chlorodibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD11987140
• PubChem SID: 162102595
• PubChem CID: 12196074

CALCULATED PROPERTIES

• Acid pKa: 9.240616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3659608
• LogD (pH = 7.4): 2.3613632
• Log P: 2.3672907
• Molar Refractivity: 71.2795 cm^3
• Polarizability: 25.965528 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.491

Product Information

• Purity: 95+%