6-nitro-1,2,3,4-tetrahydroquinolin-4-amine

• ChemBase ID: 276591
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: [N+](=O)(c1cc2c(NCCC2N)cc1)[O-]
• Canonical SMILES: NC1CCNc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O2/c10-8-3-4-11-9-2-1-6(12(13)14)5-7(8)9/h1-2,5,8,11H,3-4,10H2
• InChIKey: MCPGWUALRHBYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroquinolin-4-amine
• IUPAC Traditional name: 6-nitro-1,2,3,4-tetrahydroquinolin-4-amine
• Synonyms: 6-nitro-1,2,3,4-tetrahydroquinolin-4-amine

Database IDs

• MDL Number: MFCD19382233
• PubChem SID: 164332501
• PubChem CID: 54594248

CALCULATED PROPERTIES

• Acid pKa: 16.159584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4291449
• LogD (pH = 7.4): -1.0767652
• Log P: 0.45997843
• Molar Refractivity: 54.6165 cm^3
• Polarizability: 19.662876 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%