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

• ChemBase ID: 232534
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H9ClN2O/c12-7-3-4-9-8(6-7)11(15)14-5-1-2-10(14)13-9/h3-4,6H,1-2,5H2
• InChIKey: HGYQPVBFNWJTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60811-39-4
• MDL Number: MFCD02358897
• PubChem SID: 164288444
• PubChem CID: 2402646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8244015
• LogD (pH = 7.4): 1.8281167
• Log P: 1.8281642
• Molar Refractivity: 59.9867 cm^3
• Polarizability: 21.67484 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%