4-(2-hydroxyethoxy)quinoline-3-carbonitrile

• ChemBase ID: 268059
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c(c2c(nc1)cccc2)OCCO)C#N
• Canonical SMILES: OCCOc1c(C#N)cnc2c1cccc2
• InChI: InChI=1S/C12H10N2O2/c13-7-9-8-14-11-4-2-1-3-10(11)12(9)16-6-5-15/h1-4,8,15H,5-6H2
• InChIKey: CUHFFSVADJYGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethoxy)quinoline-3-carbonitrile
• IUPAC Traditional name: 4-(2-hydroxyethoxy)quinoline-3-carbonitrile
• Synonyms: 4-(2-hydroxyethoxy)quinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD12115324
• PubChem SID: 164323969
• PubChem CID: 43669224

CALCULATED PROPERTIES

• Acid pKa: 15.102043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1389637
• LogD (pH = 7.4): 1.1392201
• Log P: 1.1392233
• Molar Refractivity: 58.4564 cm^3
• Polarizability: 23.755606 Å^3
• Polar Surface Area: 66.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%