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

• ChemBase ID: 233486
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NN)cc3
• Canonical SMILES: NNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C14H16N4O2/c15-17-13(19)9-5-6-10-11(8-9)16-12-4-2-1-3-7-18(12)14(10)20/h5-6,8H,1-4,7,15H2,(H,17,19)
• InChIKey: AYCNOKCUVRIAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621561
• PubChem SID: 164289396
• PubChem CID: 2393678

CALCULATED PROPERTIES

• Acid pKa: 13.382885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66624427
• LogD (pH = 7.4): 0.6674062
• Log P: 0.66742146
• Molar Refractivity: 77.9464 cm^3
• Polarizability: 27.74854 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%