2-(tert-butoxy)pyridine-4-carboxylic acid

• ChemBase ID: 245763
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1cc(ncc1)OC(C)(C)C)O
• Canonical SMILES: OC(=O)c1ccnc(c1)OC(C)(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)14-8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)
• InChIKey: UHYLPLBJEKZQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxy)pyridine-4-carboxylic acid
• Synonyms: 2-(tert-butoxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11196483
• PubChem SID: 164301673
• PubChem CID: 28996595

CALCULATED PROPERTIES

• Acid pKa: 3.5709627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02051724
• LogD (pH = 7.4): -1.4494146
• Log P: 1.9039022
• Molar Refractivity: 51.7396 cm^3
• Polarizability: 19.832438 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%