6-bromo-2-cyclopropyl-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 235520
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: n1c(c(c(c2c1ccc(c2)Br)C(=O)O)C)C1CC1
• Canonical SMILES: Brc1ccc2c(c1)c(C(=O)O)c(c(n2)C1CC1)C
• InChI: InChI=1S/C14H12BrNO2/c1-7-12(14(17)18)10-6-9(15)4-5-11(10)16-13(7)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,17,18)
• InChIKey: IWHYAUQGNPZERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-cyclopropyl-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-cyclopropyl-3-methylquinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-cyclopropyl-3-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD21450922
• PubChem SID: 164291430
• PubChem CID: 64917306

CALCULATED PROPERTIES

• Acid pKa: 3.4125352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8720117
• LogD (pH = 7.4): 0.57320905
• Log P: 3.7922955
• Molar Refractivity: 71.8902 cm^3
• Polarizability: 28.48858 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 4.17

Product Information

• Purity: 95%