(4aR,5S)-8-nitro-1H,2H,3H,4H,4aH,5H,6H-pyrido[1,2-a]quinoline-5-carboxylic acid

• ChemBase ID: 255305
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N12[C@@H]([C@H](Cc3c1ccc([N+](=O)[O-])c3)C(=O)O)CCCC2
• Canonical SMILES: OC(=O)[C@H]1Cc2cc(ccc2N2[C@@H]1CCCC2)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/t11-,13+/m0/s1
• InChIKey: RIKMSJBWDDECKT-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5S)-8-nitro-1H,2H,3H,4H,4aH,5H,6H-pyrido[1,2-a]quinoline-5-carboxylic acid
• IUPAC Traditional name: (4aR,5S)-8-nitro-1H,2H,3H,4H,4aH,5H,6H-pyrido[1,2-a]quinoline-5-carboxylic acid
• Synonyms: (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-pyrido[1,2-a]quinoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD09804530
• PubChem SID: 164311215
• PubChem CID: 7642769

CALCULATED PROPERTIES

• Acid pKa: 3.6603253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9572471
• LogD (pH = 7.4): -0.5265624
• Log P: 2.7945163
• Molar Refractivity: 73.62 cm^3
• Polarizability: 27.18103 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%