8-nitro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 272911
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1c2NCCCc2ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2
• InChIKey: SKMXDVKIYCUVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 8-nitro-1,2,3,4-tetrahydroquinoline
• Synonyms: 8-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD00541473
• PubChem SID: 164328821
• PubChem CID: 13563030

CALCULATED PROPERTIES

• Acid pKa: 13.715333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5204647
• LogD (pH = 7.4): 2.5204654
• Log P: 2.5204654
• Molar Refractivity: 51.4871 cm^3
• Polarizability: 18.06576 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%