6-fluoro-1H,2H,3H,5H-pyrrolo[1,2-a]quinazoline

• ChemBase ID: 286487
• Molecular Formular: C11H11FN2
• Molecular Mass: 190.2168432
• Monoisotopic Mass: 190.09062658
• SMILES: N12c3c(CN=C1CCC2)c(F)ccc3
• Canonical SMILES: Fc1cccc2c1CN=C1N2CCC1
• InChI: InChI=1S/C11H11FN2/c12-9-3-1-4-10-8(9)7-13-11-5-2-6-14(10)11/h1,3-4H,2,5-7H2
• InChIKey: HYLRITBJJQAEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H,2H,3H,5H-pyrrolo[1,2-a]quinazoline
• IUPAC Traditional name: 6-fluoro-1H,2H,3H,5H-pyrrolo[1,2-a]quinazoline
• Synonyms: 6-fluoro-1H,2H,3H,5H-pyrrolo[1,2-a]quinazoline

Database IDs

• MDL Number: MFCD22056485
• PubChem SID: 180672018
• PubChem CID: 73994876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4598541
• LogD (pH = 7.4): 1.6444665
• Log P: 1.7391587
• Molar Refractivity: 53.7759 cm^3
• Polarizability: 19.596163 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%