3-[6-(tert-butoxy)pyridin-2-yl]propanoic acid

• ChemBase ID: 237842
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: n1c(OC(C)(C)C)cccc1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-10-6-4-5-9(13-10)7-8-11(14)15/h4-6H,7-8H2,1-3H3,(H,14,15)
• InChIKey: JFFLRQXJXLZTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(tert-butoxy)pyridin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(tert-butoxy)pyridin-2-yl]propanoic acid
• Synonyms: 3-[6-(tert-butoxy)pyridin-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD22375282
• PubChem SID: 164293752
• PubChem CID: 71756024

CALCULATED PROPERTIES

• Acid pKa: 4.1447816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8092778
• LogD (pH = 7.4): -0.8821588
• Log P: 2.0794845
• Molar Refractivity: 59.9682 cm^3
• Polarizability: 23.523485 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%