3-bromo-N,N-dimethylquinoline-8-carboxamide

• ChemBase ID: 276864
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: c1(C(=O)N(C)C)c2ncc(cc2ccc1)Br
• Canonical SMILES: Brc1cnc2c(c1)cccc2C(=O)N(C)C
• InChI: InChI=1S/C12H11BrN2O/c1-15(2)12(16)10-5-3-4-8-6-9(13)7-14-11(8)10/h3-7H,1-2H3
• InChIKey: UEJMCZUVUZEESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dimethylquinoline-8-carboxamide
• IUPAC Traditional name: 3-bromo-N,N-dimethylquinoline-8-carboxamide
• Synonyms: 3-bromo-N,N-dimethylquinoline-8-carboxamide

Database IDs

• MDL Number: MFCD19382317
• PubChem SID: 164332774
• PubChem CID: 54594387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1976218
• LogD (pH = 7.4): 2.1976452
• Log P: 2.1976454
• Molar Refractivity: 66.4739 cm^3
• Polarizability: 26.17785 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%