2H,3H-[1,4]dioxino[2,3-g]isoquinoline

• ChemBase ID: 247851
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c12c(cc3c(c1)cncc3)OCCO2
• Canonical SMILES: C1COc2c(O1)cc1c(c2)ccnc1
• InChI: InChI=1S/C11H9NO2/c1-2-12-7-9-6-11-10(5-8(1)9)13-3-4-14-11/h1-2,5-7H,3-4H2
• InChIKey: YPQPYWMYACLTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-[1,4]dioxino[2,3-g]isoquinoline
• IUPAC Traditional name: 2H,3H-[1,4]dioxino[2,3-g]isoquinoline
• Synonyms: 2H,3H-[1,4]dioxino[2,3-g]isoquinoline

Database IDs

• MDL Number: MFCD22097481
• PubChem SID: 164303761
• PubChem CID: 66940373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67017186
• LogD (pH = 7.4): 1.2354418
• Log P: 1.2581826
• Molar Refractivity: 51.3087 cm^3
• Polarizability: 21.248123 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Product Information

• Purity: 95%