9-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene hydrochloride

• ChemBase ID: 268162
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c12c3c(CNCc1cccc2)cccc3.Cl
• Canonical SMILES: c1ccc2c(c1)c1ccccc1CNC2.Cl
• InChI: InChI=1S/C14H13N.ClH/c1-3-7-13-11(5-1)9-15-10-12-6-2-4-8-14(12)13;/h1-8,15H,9-10H2;1H
• InChIKey: DJAMRLZIEKUCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene hydrochloride
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene hydrochloride
• Synonyms: 9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene hydrochloride

Database IDs

• MDL Number: MFCD01217667
• PubChem SID: 164324072
• PubChem CID: 47003243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18271363
• LogD (pH = 7.4): 1.1369532
• Log P: 2.9300473
• Molar Refractivity: 62.9968 cm^3
• Polarizability: 25.950445 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%