6-aminoquinoline-5-carbonitrile

• ChemBase ID: 300371
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1cc2c(ccc(c2C#N)N)nc1
• Canonical SMILES: N#Cc1c(N)ccc2c1cccn2
• InChI: InChI=1S/C10H7N3/c11-6-8-7-2-1-5-13-10(7)4-3-9(8)12/h1-5H,12H2
• InChIKey: PYCIBXGKTGBHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminoquinoline-5-carbonitrile
• IUPAC Traditional name: 6-aminoquinoline-5-carbonitrile
• Synonyms: 6-Aminoquinoline-5-carbonitrile

Database IDs

• CAS Number: 54398-51-5
• MDL Number: MFCD05855932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1566182
• LogD (pH = 7.4): 1.1580524
• Log P: 1.1580707
• Molar Refractivity: 50.4013 cm^3
• Polarizability: 19.950727 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95%