2-(cyclopentyloxy)pyridine-3-carboxylic acid

• ChemBase ID: 281294
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(C(=O)O)cccn1)OC1CCCC1
• Canonical SMILES: OC(=O)c1cccnc1OC1CCCC1
• InChI: InChI=1S/C11H13NO3/c13-11(14)9-6-3-7-12-10(9)15-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,13,14)
• InChIKey: PDIXGGMZPGOAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(cyclopentyloxy)pyridine-3-carboxylic acid
• Synonyms: 2-(cyclopentyloxy)nicotinic acid

Database IDs

• CAS Number: 953732-05-3
• MDL Number: MFCD09731257
• PubChem SID: 180666825
• PubChem CID: 16784517

CALCULATED PROPERTIES

• Acid pKa: 4.4342346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1027359
• LogD (pH = 7.4): -0.6581699
• Log P: 2.2046444
• Molar Refractivity: 54.3472 cm^3
• Polarizability: 20.95059 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%