2-(propan-2-yloxy)pyridine-3-carboxylic acid

• ChemBase ID: 121144
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(C(=O)O)cccn1)OC(C)C
• Canonical SMILES: CC(Oc1ncccc1C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-8-7(9(11)12)4-3-5-10-8/h3-6H,1-2H3,(H,11,12)
• InChIKey: FDVRXYBXOOUUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-isopropoxypyridine-3-carboxylic acid
• Synonyms: 2-isopropoxynicotinic acid

Database IDs

• PubChem SID: 162215497
• PubChem CID: 20115688

CALCULATED PROPERTIES

• Acid pKa: 4.434385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5215319
• LogD (pH = 7.4): -1.2393891
• Log P: 1.6233256
• Molar Refractivity: 47.1014 cm^3
• Polarizability: 18.004059 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds