8-nitro-1H,2H,4H,4aH,5H,6H-morpholino[4,3-a]quinoline-5-carboxylic acid

• ChemBase ID: 255986
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: N12C(C(Cc3c1ccc([N+](=O)[O-])c3)C(=O)O)COCC2
• Canonical SMILES: OC(=O)C1Cc2cc(ccc2N2C1COCC2)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O5/c16-13(17)10-6-8-5-9(15(18)19)1-2-11(8)14-3-4-20-7-12(10)14/h1-2,5,10,12H,3-4,6-7H2,(H,16,17)
• InChIKey: ZCYAUKIMNJXVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-1H,2H,4H,4aH,5H,6H-morpholino[4,3-a]quinoline-5-carboxylic acid
• IUPAC Traditional name: 8-nitro-1H,2H,4H,4aH,5H,6H-morpholino[4,3-a]quinoline-5-carboxylic acid
• Synonyms: 8-nitro-1,2,4,4a,5,6-hexahydro[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD10575753
• PubChem SID: 164311896
• PubChem CID: 43810606

CALCULATED PROPERTIES

• Acid pKa: 3.4902096
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27543554
• LogD (pH = 7.4): -1.6526365
• Log P: 1.7256496
• Molar Refractivity: 70.5525 cm^3
• Polarizability: 26.101017 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%