2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol

• ChemBase ID: 152472
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: CCCCN(c1ccc2cccc(c2n1)O)c1ccc2cccc(c2n1)O
• Canonical SMILES: CCCCN(c1ccc2c(n1)c(O)ccc2)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H21N3O2/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20/h4-13,26-27H,2-3,14H2,1H3
• InChIKey: AWKZSNHJRJMXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol
• IUPAC Traditional name: 2-[butyl(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol
• Synonyms: N-Butyl-2,2′-imino-bis(8-hydroxyquinoline); N-Butyl-2,2′-imino-di(8-quinolinol); N-丁基-2,2′-亚氨基-双(8-羟基喹啉); N-丁基-2,2′-亚氨基-二(8-喹啉醇)

Database IDs

• CAS Number: 82361-90-8
• MDL Number: MFCD00168944
• PubChem SID: 162246617; 24851354
• PubChem CID: 2831980

CALCULATED PROPERTIES

• Acid pKa: 8.9930725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.7867317
• LogD (pH = 7.4): 5.8453164
• Log P: 5.8578405
• Molar Refractivity: 105.7459 cm^3
• Polarizability: 42.938244 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-96 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C22H21N3O2

DETAILS

Sigma Aldrich - 20024

Packaging
500 mg in glass bottle