2-(5-nitroquinolin-8-yl)ethan-1-amine

• ChemBase ID: 274032
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: [N+](=O)(c1c2c(nccc2)c(cc1)CCN)[O-]
• Canonical SMILES: NCCc1ccc(c2c1nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O2/c12-6-5-8-3-4-10(14(15)16)9-2-1-7-13-11(8)9/h1-4,7H,5-6,12H2
• InChIKey: GPEKQSQUYKGMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitroquinolin-8-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-nitroquinolin-8-yl)ethanamine
• Synonyms: 2-(5-nitroquinolin-8-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD18838717
• PubChem SID: 164329942
• PubChem CID: 54593008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5132111
• LogD (pH = 7.4): -0.6700588
• Log P: 1.4853142
• Molar Refractivity: 60.5324 cm^3
• Polarizability: 23.936811 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%