13-oxo-6H,7H,8H,9H,10H,11H,13H-azocino[2,1-b]quinazoline-3-carboxylic acid

• ChemBase ID: 250077
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n12c(=O)c3c(nc1CCCCCC2)cc(C(=O)O)cc3
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1
• InChI: InChI=1S/C15H16N2O3/c18-14-11-7-6-10(15(19)20)9-12(11)16-13-5-3-1-2-4-8-17(13)14/h6-7,9H,1-5,8H2,(H,19,20)
• InChIKey: PNADNHKICORHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxo-6H,7H,8H,9H,10H,11H,13H-azocino[2,1-b]quinazoline-3-carboxylic acid
• IUPAC Traditional name: 13-oxo-6H,7H,8H,9H,10H,11H-azocino[2,1-b]quinazoline-3-carboxylic acid
• Synonyms: 13-oxo-6,8,9,10,11,13-hexahydro-7H-azocino[2,1-b]quinazoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD07339182
• PubChem SID: 164305987
• PubChem CID: 7130615

CALCULATED PROPERTIES

• Acid pKa: 3.5506723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24630177
• LogD (pH = 7.4): -1.1527472
• Log P: 2.0468805
• Molar Refractivity: 76.2411 cm^3
• Polarizability: 27.659485 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%