3-bromoquinolin-6-yl acetate

• ChemBase ID: 89101
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: n1cc(cc2cc(ccc12)OC(=O)C)Br
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)cc(cn2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h2-6H,1H3
• InChIKey: ZXPMRDCMTBPCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinolin-6-yl acetate
• IUPAC Traditional name: 3-bromoquinolin-6-yl acetate
• Synonyms: 6-Acetoxy-3-bromoquinoline; 3-Bromoquinolin-6-yl acetate

Database IDs

• CAS Number: 1022151-47-8
• PubChem SID: 162075986
• PubChem CID: 68530047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5061817
• LogD (pH = 7.4): 2.5069048
• Log P: 2.5069141
• Molar Refractivity: 58.7345 cm^3
• Polarizability: 24.1118 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon