10-chloro-2H,3H,4H-[1,4]dioxepino[2,3-g]quinoline-9-carbonitrile

• ChemBase ID: 260961
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: c12c(c(C#N)cnc1cc1c(c2)OCCCO1)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc1c(c2)OCCCO1
• InChI: InChI=1S/C13H9ClN2O2/c14-13-8(6-15)7-16-10-5-12-11(4-9(10)13)17-2-1-3-18-12/h4-5,7H,1-3H2
• InChIKey: WCDCYTKFFZLNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-2H,3H,4H-[1,4]dioxepino[2,3-g]quinoline-9-carbonitrile
• IUPAC Traditional name: 10-chloro-2H,3H,4H-[1,4]dioxepino[2,3-g]quinoline-9-carbonitrile
• Synonyms: 10-chloro-2H,3H,4H-[1,4]dioxepino[2,3-g]quinoline-9-carbonitrile

Database IDs

• MDL Number: MFCD09950297
• PubChem SID: 164316871
• PubChem CID: 24710502

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.164129
• LogD (pH = 7.4): 2.1641335
• Log P: 2.1641335
• Molar Refractivity: 66.3285 cm^3
• Polarizability: 26.816097 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.79

Product Information

• Purity: 95%