4-oxa-1,10-diazatricyclo[7.3.1.05,13]tridecane hydrochloride

• ChemBase ID: 247436
• Molecular Formular: C10H19ClN2O
• Molecular Mass: 218.72366
• Monoisotopic Mass: 218.11859092
• SMILES: C12N3CCNC1CCCC2OCC3.Cl
• Canonical SMILES: C1NC2CCCC3C2N(C1)CCO3.Cl
• InChI: InChI=1S/C10H18N2O.ClH/c1-2-8-10-9(3-1)13-7-6-12(10)5-4-11-8;/h8-11H,1-7H2;1H
• InChIKey: JGWWQIQFYIIYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxa-1,10-diazatricyclo[7.3.1.0^5,^1^3]tridecane hydrochloride
• IUPAC Traditional name: 4-oxa-1,10-diazatricyclo[7.3.1.0^5,^1^3]tridecane hydrochloride
• Synonyms: 4-oxa-1,10-diazatricyclo[7.3.1.0^{5,13}]tridecane hydrochloride

Database IDs

• PubChem SID: 164303346
• PubChem CID: 71758222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7018993
• LogD (pH = 7.4): -1.4680452
• Log P: 0.465408
• Molar Refractivity: 50.9706 cm^3
• Polarizability: 20.70614 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%