2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline hydrochloride

• ChemBase ID: 248127
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c12c(cc3c(c1)CCNC3)OCCO2.Cl
• Canonical SMILES: N1CCc2c(C1)cc1c(c2)OCCO1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-2-12-7-9-6-11-10(5-8(1)9)13-3-4-14-11;/h5-6,12H,1-4,7H2;1H
• InChIKey: LRJZGBXWGFSKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline hydrochloride
• IUPAC Traditional name: 2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline hydrochloride
• Synonyms: 2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline hydrochloride

Database IDs

• PubChem SID: 164304037
• PubChem CID: 71758396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9969887
• LogD (pH = 7.4): -0.603595
• Log P: 1.0846157
• Molar Refractivity: 53.573 cm^3
• Polarizability: 20.87304 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%