1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814868
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: C1(CC1)(C(=O)O)c1c(nccc1)Br
• Canonical SMILES: OC(=O)C1(CC1)c1cccnc1Br
• InChI: InChI=1S/C9H8BrNO2/c10-7-6(2-1-5-11-7)9(3-4-9)8(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: PAOGJHITKISNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-bromopyridin-3-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-46-2

CALCULATED PROPERTIES

• Acid pKa: 2.7103124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76255524
• LogD (pH = 7.4): -1.5010333
• Log P: 1.8248007
• Molar Refractivity: 50.947 cm^3
• Polarizability: 19.58312 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%