1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide

• ChemBase ID: 292325
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: Br.OC(=O)C1(CC1)c1cccnc1
• Canonical SMILES: OC(=O)C1(CC1)c1cccnc1.Br
• InChI: InChI=1S/C9H9NO2.BrH/c11-8(12)9(3-4-9)7-2-1-5-10-6-7;/h1-2,5-6H,3-4H2,(H,11,12);1H
• InChIKey: CYNPDLLORWTYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide
• IUPAC Traditional name: 1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide
• Synonyms: 1-(Pyridin-3-yl)cyclopropanecarboxylic acid hydrobromide

Database IDs

• CAS Number: 1268444-68-3
• PubChem SID: 180677856
• PubChem CID: 70701083

CALCULATED PROPERTIES

• Acid pKa: 3.6120167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5614839
• LogD (pH = 7.4): -2.128997
• Log P: 0.055566873
• Molar Refractivity: 42.482 cm^3
• Polarizability: 16.590742 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%