7-amino-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 256522
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H11N3O/c12-7-3-4-9-8(6-7)11(15)14-5-1-2-10(14)13-9/h3-4,6H,1-2,5,12H2
• InChIKey: MZDIDJBTSUNVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-amino-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 7-amino-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

Database IDs

• MDL Number: MFCD00807319
• PubChem SID: 164312432
• PubChem CID: 5136400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10021222
• LogD (pH = 7.4): 0.38979325
• Log P: 0.39519358
• Molar Refractivity: 59.8823 cm^3
• Polarizability: 20.923418 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%