5-cyclopropylpyridine-2-carboxylic acid

• ChemBase ID: 237151
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: n1c(C(=O)O)ccc(C2CC2)c1
• Canonical SMILES: OC(=O)c1ccc(cn1)C1CC1
• InChI: InChI=1S/C9H9NO2/c11-9(12)8-4-3-7(5-10-8)6-1-2-6/h3-6H,1-2H2,(H,11,12)
• InChIKey: MEOSCGYJTDEGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-cyclopropylpyridine-2-carboxylic acid
• Synonyms: 5-cyclopropylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD17259279
• PubChem SID: 164293061
• PubChem CID: 57827722

CALCULATED PROPERTIES

• Acid pKa: 1.1186615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13150519
• LogD (pH = 7.4): -1.4229338
• Log P: 0.0452494
• Molar Refractivity: 43.1739 cm^3
• Polarizability: 16.499563 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%