2-hydroxy-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one hydrochloride

• ChemBase ID: 119802
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n1c(n2)CCCCC1.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c16-9-5-6-11-10(8-9)13(17)15-7-3-1-2-4-12(15)14-11;/h5-6,8,16H,1-4,7H2;1H
• InChIKey: DLEXTERELQZANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one hydrochloride
• IUPAC Traditional name: 2-hydroxy-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one hydrochloride
• Synonyms: 2-hydroxy-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one hydrochloride

Database IDs

• PubChem SID: 162108094
• PubChem CID: 45370707

CALCULATED PROPERTIES

• Acid pKa: 8.681044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8460027
• LogD (pH = 7.4): 1.8421963
• Log P: 1.8096915
• Molar Refractivity: 66.3648 cm^3
• Polarizability: 24.072456 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl