12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid

• ChemBase ID: 228867
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)O)cc3
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C14H14N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8H,1-4,7H2,(H,18,19)
• InChIKey: QBMVXMQGHLNPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid
• IUPAC Traditional name: 12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxylic acid
• Synonyms: 12-Oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid

Database IDs

• CAS Number: 108561-87-1
• MDL Number: MFCD04621705
• PubChem SID: 164284777
• PubChem CID: 2394058

CALCULATED PROPERTIES

• Acid pKa: 3.5731132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19542499
• LogD (pH = 7.4): -1.5963289
• Log P: 1.5658305
• Molar Refractivity: 71.6401 cm^3
• Polarizability: 25.82755 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%