4-hydroxyquinoline-6-carbonitrile

• ChemBase ID: 52818
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(ccc2c(c1)c(ccn2)O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(O)ccn2
• InChI: InChI=1S/C10H6N2O/c11-6-7-1-2-9-8(5-7)10(13)3-4-12-9/h1-5H,(H,12,13)
• InChIKey: ZRQABNJYWSVSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyquinoline-6-carbonitrile
• IUPAC Traditional name: 4-hydroxyquinoline-6-carbonitrile
• Synonyms: 4-Hydroxyquinoline-6-carbonitrile

Database IDs

• CAS Number: 219763-82-3
• MDL Number: MFCD08063203
• PubChem SID: 162057581
• PubChem CID: 11658351

CALCULATED PROPERTIES

• Acid pKa: 9.793143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6829089
• LogD (pH = 7.4): 1.6817033
• Log P: 1.6834314
• Molar Refractivity: 47.6818 cm^3
• Polarizability: 19.391674 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%