6-bromo-2-cyclopropylquinoline-4-carboxylic acid

• ChemBase ID: 57027
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: c1(ccc2c(c1)c(cc(n2)C1CC1)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C13H10BrNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)
• InChIKey: CPGMJISXVAOPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-cyclopropylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-cyclopropylquinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-cyclopropylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 313241-16-6
• MDL Number: MFCD00807678
• PubChem SID: 162061790
• PubChem CID: 275790

CALCULATED PROPERTIES

• Acid pKa: 3.5735638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5377514
• LogD (pH = 7.4): 0.11297488
• Log P: 3.4684024
• Molar Refractivity: 66.849 cm^3
• Polarizability: 26.736052 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false