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

• ChemBase ID: 251826
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1cc2c(NCCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h3-4,6,10H,1-2,5H2
• InChIKey: ASVYHMUYLBMSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14026-45-0
• MDL Number: MFCD00541472
• PubChem SID: 164307736
• PubChem CID: 7064110

CALCULATED PROPERTIES

• Acid pKa: 18.123816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8704568
• LogD (pH = 7.4): 1.8704652
• Log P: 1.8704653
• Molar Refractivity: 51.4871 cm^3
• Polarizability: 18.062988 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%