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

• ChemBase ID: 279638
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(cc3c(c1)CCNC3)OCCO2
• Canonical SMILES: N1CCc2c(C1)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H13NO2/c1-2-12-7-9-6-11-10(5-8(1)9)13-3-4-14-11/h5-6,12H,1-4,7H2
• InChIKey: ZWSHCFDCQSLDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444666
• PubChem SID: 164335548
• PubChem CID: 21416708

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%