1-(2-bromopyridin-4-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814867
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: C1(CC1)(C(=O)O)c1cc(ncc1)Br
• Canonical SMILES: Brc1nccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C9H8BrNO2/c10-7-5-6(1-4-11-7)9(2-3-9)8(12)13/h1,4-5H,2-3H2,(H,12,13)
• InChIKey: IPHJRNBPNWSYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromopyridin-4-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-bromopyridin-4-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-bromopyridin-4-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-43-9

CALCULATED PROPERTIES

• Acid pKa: 2.767273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7347871
• LogD (pH = 7.4): -1.4990518
• Log P: 1.7891084
• Molar Refractivity: 50.947 cm^3
• Polarizability: 19.582148 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%