5,7-dichloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 232533
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: c12c(=O)n3c(nc1c(cc(c2)Cl)Cl)CCC3
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H8Cl2N2O/c12-6-4-7-10(8(13)5-6)14-9-2-1-3-15(9)11(7)16/h4-5H,1-3H2
• InChIKey: IDZWLTHVSSWQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 5,7-dichloro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 5,7-dichloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

Database IDs

• MDL Number: MFCD04624236
• PubChem SID: 164288443
• PubChem CID: 2400430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4322002
• LogD (pH = 7.4): 2.4322088
• Log P: 2.4322088
• Molar Refractivity: 64.7915 cm^3
• Polarizability: 23.63109 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%