3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene hydrochloride

• ChemBase ID: 264179
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: N12C(=NNC1(C)C)COc1c2cccc1.Cl
• Canonical SMILES: CC1(C)NN=C2N1c1ccccc1OC2.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-11(2)13-12-10-7-15-9-6-4-3-5-8(9)14(10)11;/h3-6,13H,7H2,1-2H3;1H
• InChIKey: QZWGEKHCWBQDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraene hydrochloride
• IUPAC Traditional name: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraene hydrochloride
• Synonyms: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5,10,12-tetraene hydrochloride

Database IDs

• MDL Number: MFCD13196273
• PubChem SID: 164320089
• PubChem CID: 45792510

CALCULATED PROPERTIES

• Acid pKa: 19.76259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2815508
• LogD (pH = 7.4): 1.2815799
• Log P: 1.2815802
• Molar Refractivity: 68.6332 cm^3
• Polarizability: 22.041288 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.55

Product Information

• Purity: 95%