1-(5-bromopyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 801275
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: C1(CC1)(C(=O)O)c1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C9H8BrNO2/c10-7-3-6(4-11-5-7)9(1-2-9)8(12)13/h3-5H,1-2H2,(H,12,13)
• InChIKey: IWOCHOGYZNRHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(5-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(5-BROMOPYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5165927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8443385
• LogD (pH = 7.4): -1.6966143
• Log P: 1.0540625
• Molar Refractivity: 50.1048 cm^3
• Polarizability: 19.534527 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%