ethyl 7,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxylate

• ChemBase ID: 167664
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1ccc2c(c1)C(Nc1c(C2)cccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1Nc2ncccc2Cc2c1cccc2
• InChI: InChI=1S/C16H16N2O2/c1-2-20-16(19)14-13-8-4-3-6-11(13)10-12-7-5-9-17-15(12)18-14/h3-9,14H,2,10H2,1H3,(H,17,18)
• InChIKey: CKACMLVOCNHQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxylate
• IUPAC Traditional name: ethyl 7,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxylate
• Synonyms: 10,11-Dihydro-5H-pyrido[2,3-c][2]benzazepine-10-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 1071504-73-8
• PubChem SID: 162261797
• PubChem CID: 57346569

CALCULATED PROPERTIES

• Acid pKa: 19.659046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8492322
• LogD (pH = 7.4): 2.8583543
• Log P: 2.8584719
• Molar Refractivity: 78.0478 cm^3
• Polarizability: 29.31107 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - D449290

Intermediate in the preparation of Mirtazapine Impurity C