7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol

• ChemBase ID: 184670
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: N12C(c3c(N=C1CCC2)ccc(c3)Br)O
• Canonical SMILES: Brc1ccc2c(c1)C(O)N1C(=N2)CCC1
• InChI: InChI=1S/C11H11BrN2O/c12-7-3-4-9-8(6-7)11(15)14-5-1-2-10(14)13-9/h3-4,6,11,15H,1-2,5H2
• InChIKey: AUQWYMCHCXUVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol
• IUPAC Traditional name: 7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol

Database IDs

• PubChem SID: 164240580
• PubChem CID: 3713338

CALCULATED PROPERTIES

• Acid pKa: 12.45551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.282478
• LogD (pH = 7.4): 1.2289472
• Log P: 2.0109813
• Molar Refractivity: 63.5055 cm^3
• Polarizability: 23.35807 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds