4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene hydrochloride

• ChemBase ID: 246404
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c12N3CCNc1cccc2OCC3.Cl
• Canonical SMILES: C1CN2CCOc3c2c(N1)ccc3.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-2-8-10-9(3-1)13-7-6-12(10)5-4-11-8;/h1-3,11H,4-7H2;1H
• InChIKey: LJVVJKCJZQUNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxa-1,10-diazatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene hydrochloride
• IUPAC Traditional name: 4-oxa-1,10-diazatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene hydrochloride
• Synonyms: 4-oxa-1,10-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-triene hydrochloride

Database IDs

• MDL Number: MFCD23144298
• PubChem SID: 164302314
• PubChem CID: 71757978

CALCULATED PROPERTIES

• Polarizability: 19.19161 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0361267
• LogD (pH = 7.4): 1.0531255
• Log P: 1.0533466
• Molar Refractivity: 53.2056 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%